@Preamble{
"\hyphenation{
Ada-chi
atom-ic
Bar-one
Ber-nard
Ber-thier
bor-ane
bor-anes
cat-ion
cat-ions
Chri-sta
Cos-si
HB-XY-BH
Hen-ry
di-bro-mo
Do-min-go
Froe-lich
Gra-bo
Gra-bow-ski
graph-ite
Grein-er
Guenz-burg-er
Gus-tavs-son
I-ma-na-ga
Je-zi-or-ski
Ju-lia
Ka-zu-chi-ka
Ku-ri-sa-ki
Kwi-at-kow-ski
Ma-sa-te-ru
Ma-sa-yu-ki
Martens-son
Mc-Will-iams
meth-od
Mich-ael
Mik-kel-sen
Mo-szyn-ski
Mu-ko-ya-ma
Na-ka-ma-tsu
Pas-qua-le
Po-shu-sta
pro-per
pseu-do-po-tent-ials
Rus-so
Schae-fer
Sou-rav
Ste-ven
Ta-chi-ba-na
Ta-ke-shi
Tsu-to-mu
}" #
"\ifx \k \undefined \let \k = \c \fi" #
"\input ijqc.sty"
}
@String{ack-nhfb = "Nelson H. F. Beebe,
University of Utah,
Department of Mathematics, 110 LCB,
155 S 1400 E RM 233,
Salt Lake City, UT 84112-0090, USA,
Tel: +1 801 581 5254,
FAX: +1 801 581 4148,
e-mail: \path|beebe@math.utah.edu|,
\path|beebe@acm.org|,
\path|beebe@computer.org| (Internet),
URL: \path|https://www.math.utah.edu/~beebe/|"}
@String{j-ADV-QUANTUM-CHEM = "Advances in Quantum Chemistry"}
@String{pub-ACADEMIC = "Academic Press Inc."}
@String{pub-ACADEMIC:adr = "New York, USA"}
@String{pub-ELSEVIER = "Elsevier"}
@String{pub-ELSEVIER:adr = "Amsterdam, The Netherlands"}
@String{pub-ELSEVIER-ACADEMIC = "Elsevier Academic Press"}
@String{pub-ELSEVIER-ACADEMIC:adr = "Amsterdam, The Netherlands"}
@Article{Hylleraas:1964:STE,
author = "Egil A. Hylleraas",
title = "The {Schr{\"o}dinger} Two-Electron Atomic Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "1--33",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60373-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603731",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. The Early States of the Helium Problem 2 \\
III. Advanced Methods in the Theory of Two-Electron
Systems 15 \\
References 33",
}
@Article{Slater:1964:EBC,
author = "J. C. Slater",
title = "Energy Band Calculations by the {Augmented Plane Wave}
Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "35--58",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60374-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603743",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. The Method and Its Development 35 \\
II. The Accuracy of the Method, and Comparison with
Other Methods 38 \\
III. The Determination of the Potential 41 \\
IV. Results of Augmented Plane Wave (APW) Calculations
45 \\
References 57",
}
@Article{Matsen:1964:SFQ,
author = "F. A. Matsen",
title = "Spin-Free Quantum Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "59--114",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60375-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603755",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 60 \\
II. The Concept of Chemical Structure 61 \\
III. The Spin-Free Formulation of Quantum Chemistry 75
\\
IV. Finite Group Algebras and Quantum Mechanics 89 \\
V. The Permutation Algebra 95 \\
VI. The Conventional Formulation 106 \\
References 113",
}
@Article{Daudel:1964:BMM,
author = "R. Daudel",
title = "On the Basis of the Main Methods of Calculating
Molecular Electronic Wave Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "115--143",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60376-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603767",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Some Mathematical Requirements 115 \\
II. Physical Aspects of the Problem 119 \\
III. Orbitals and Biorbitals (or Geminals) 126 \\
IV. Concluding Remarks 141 \\
References 143",
}
@Article{Basu:1964:TSE,
author = "Sadhan Basu",
title = "Theory of Solvent Effects on Molecular Electronic
Spectra",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "145--169",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60377-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603779",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 145 \\
II. Perturbation Theory for Solvent-Solute Interaction
147 \\
III. Onsager Model for Solvent-Solute Systems 149 \\
IV. Reduction of the Perturbation Energy Expression 151
\\
V. General Discussion of Solvent Effect in Nonpolar
Solvent 157 \\
VI. Experimental Verification 162 \\
VII. Solvent Shift in Mixed Solvents 162 \\
VIII. Solvent Shift in Polar Solvents 163 \\
IX. Solvent Effect on Emission Spectra 163 \\
X. Solvent Shift and Excited State Dipole Moment 164
\\
XI. Solvent Effect on the Intensity of the Absorption
Band 165 \\
XII. Concluding Remarks 167 \\
References 169",
}
@Article{Lykos:1964:PEA,
author = "Peter G. Lykos",
title = "The Pi-Electron Approximation",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "171--201",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60378-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603780",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 171 \\
II. Quantum Mechanical Foundation 173 \\
III. Semiempirical Theory: The Over-all Structure 180
\\
IV. Semiempirical Theory: The Parameters 185 \\
V. Areas of Application, Old and New 190 \\
VI. Conclusion 197 \\
References 199",
}
@Article{IHaya:1964:RDG,
author = "Y. I'Haya",
title = "Recent Developments in the Generalized {H}{\"u}ckel
Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "203--240",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60379-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603792",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 203 \\
II. Outline of the Generalized H{\"u}ckel Method 204
\\
III. General Criticisms and Some Improvements on the
Generalized H{\"u}ckel Method 207 \\
IV. Ethylene as a Two-Electron Problem 212 \\
V. Ethylene as a Four-Electron Problem 222 \\
VI. Two-Center Electronic Repulsion Integrals 233 \\
VII. Further Applications to Larger Molecules 235 \\
VIII. Concluding Remarks 237 \\
References 239",
}
@Article{Hall:1964:ACA,
author = "G. G. Hall",
title = "Accuracy of Calculated Atomic and Molecular
Properties",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "241--254",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60380-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603809",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 241 \\
II. The Double Perturbation Expansion 242 \\
III. The F-Function Technique 245 \\
IV. The First-Order Density Matrix 247 \\
V. Stable Wave Functions 249 \\
VI. Some Illustrative Results 251 \\
VII. Conclusions 253 \\
References 254",
}
@Article{Hirschfelder:1964:RDP,
author = "Joseph O. Hirschfelder and W. Byers Brown and Saul T.
Epstein",
title = "Recent Developments in Perturbation Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "255--374",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60381-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
nhfb-allref.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603810",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 256 \\
II. Rayleigh--Schr{\"o}dinger Perturbation Theory for a
Nondegenerate State 265 \\
III. Solution of Perturbation Equations 269 \\
IV. Expectation Values and Double Perturbation Theory
284 \\
V. General Connections between Perturbation Theory and
the Variational Principle 298 \\
VI. The FOPIM (First-Order Perturbation Iteration
Method) and FOP-VIM (First Order Perturbation-Variation
Iterative Method) Fast-Converging Iteration Procedures
307 \\
VII. Degenerate or Almost Degenerate Energy Level
Perturbations 312 \\
VIII. Off-Diagonal Matrix Elements 315 \\
IX. Time-Dependent Perturbation Theory 319 \\
X. Sum Rules and the Calculation of Sums 325 \\
XI. Applications 341 \\
XII. Existence and Convergence of the Perturbation
Series (by Theodore W. Palmer) 349 \\
References 369",
}
@Article{Anonymous:1964:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "375--381",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60382-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603822",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1964:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "382--385",
year = "1964",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:03:00 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1964:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "iv--iv",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60370-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603706",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1964:CV,
author = "Anonymous",
title = "Contributors to the Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "??--??",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60368-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603688",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1964:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "v--vi",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60371-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603718",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1964:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "vii--viii",
year = "1964",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60372-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860372X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Boys:1965:QCW,
author = "S. F. Boys and P. Rajagopal",
title = "Quantum Calculations: Which Are Accumulative in
Accuracy, Unrestricted in Expansion Functions, and
Economical in Computation",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "1--24",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60070-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600702",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. The Use of Complete Systems of Functions 3 \\
III. Accumulative Accuracy 5 \\
IV. The Time Factor in Computation 9 \\
V. The Expansion of Many-Center Functions in Terms of
Single-Center Functions 11 \\
VI. A Practical Polar Grid for Integration around a
Single Center 13 \\
VII. A Treatment of the 11r12 Singularity 15 \\
VIII. Some Results of Numerical Integration
Calculations 17 \\
IX. Discussion 22 \\
References 24",
}
@Article{Fischer-Hjalmars:1965:ZDO,
author = "Inga Fischer-Hjalmars",
title = "Zero Differential Overlap in $ \pi $-Electron
Theories",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "25--46",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60071-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600714",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction and Summary 25 \\
II. Basis of Zero Differential Overlap 27 \\
III. The H{\"u}ckel Method 39 \\
IV. Concluding Remarks 43 \\
References 45",
}
@Article{Blinder:1965:TAH,
author = "S. M. Blinder",
title = "Theory of Atomic Hyperfine Structure",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "47--91",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60072-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600726",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 47 \\
II. Relativistic Theory of the Electron 49 \\
III. The Hamiltonian for Hyperfine Interactions 55 \\
IV. Hyperfine Structure of One-Electron Atoms 62 \\
V. Hyperfine Structure of Complex Atoms and Ions 69 \\
References 87",
}
@Article{McWeeny:1965:TPC,
author = "R. McWeeny and E. Steiner",
title = "The Theory of Pair-Correlated Wave Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "93--117",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60073-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600738",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 93 \\
II. The Pair-Sea Formation 95 \\
III. The Calculation of $\Psi_0$: SCF-HF Method 102 \\
IV. Perturbation Variation Method 105 \\
V. The General First-Order Wave Function 110 \\
VI. Summary and Discussion 115 \\
References 117",
}
@Article{Jansen:1965:QCC,
author = "Laurens Jansen",
title = "Quantum Chemistry and Crystal Physics: Stability of
Crystals of Rare Gas Atoms and Alkali Halides in Terms
of Three-Atom and Three-Ion Exchange Interactions",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "119--194",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60074-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860074X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Background of the Stability Problems 119 \\
II. Possible Many-Atom and Many-Ion Interactions in
Crystals 137 \\
III. Stability of Rare Gas and Alkali Halide Crystals
in Terms of Three-Body Interactions 149 \\
IV. Discussion of Results and Concluding Remarks 190
\\
References 192",
}
@Article{Jehle:1965:CFI,
author = "Herbert Jehle",
title = "Charge Fluctuation Interactions in Molecular
Biophysics",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "195--212",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60075-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600751",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 195 \\
H. Free Energy of Interaction 196 \\
III. Interactions between Two Molecules Held at Given
Temperature 198 \\
IV. Participation of the Surrounding Aqueous Medium in
the Interaction between Molecules 204 \\
V. Charge Fluctuations and Apolar Bonding 205 \\
VI. Charge Fluctuation Interactions and Biological
Specificity 206 \\
References 209",
}
@Article{Lowdin:1965:QGA,
author = "Per-Olov L{\"o}wdin",
title = "Quantum Genetics and the Aperiodic Solid. {Some}
Aspects of the Biological Problems of Heredity,
Mutations, Aging and Tumors in View of the Quantum
Theory of the {DNA} Molecule",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "213--360",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60076-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600763",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 216 \\
II. Historical Development of the Theory of the
Hereditary Mechanism 222 \\
III. Stereostructure of DNA and the Connection with Its
Biological Functioning 233 \\
IV. Properties of the Hydrogen Bond 248 \\
V. Quantum Theory of DNA 286 \\
VI. Some Remarks on the Replication of DNA, the
Formation of RNA, and the Coding Problem 308 \\
VII. Problem of Mutations 333 \\
VIII. Problem of Aging 339 \\
IX. Some Aspects on the Connection between the DNA
Structure and the Development of Tumors and Cancer 341
\\
X. Discussion 348 \\
References 351",
}
@Article{Anonymous:1965:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "361--368",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60077-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600775",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1965:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "369--372",
year = "1965",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:03:14 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1965:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "iv--iv",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60067-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600672",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1965:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "??--??",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60065-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600659",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1965:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "v--vi",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60068-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600684",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1965:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "vii--viii",
year = "1965",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60069-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600696",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Nesbet:1967:AHF,
author = "R. K. Nesbet",
title = "Approximate {Hartree--Fock} Calculations on Small
Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "1--24",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60085-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600854",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 24 \\
II. Computational Technique 3 \\
III. Diatomic Molecules 9 \\
IV. Polyatomic Molecules 18 \\
V. Discussion 21 \\
References 22",
}
@Article{Bishop:1967:SCM,
author = "David M. Bishop",
title = "Single-Center Molecular Wave Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "25--59",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60086-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600866",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 25 \\
II. Method of Calculation 28 \\
III. Simple Wave Functions 32 \\
IV. Complex Wave Functions 37 \\
V. General Remarks 48 \\
General References 56 \\
References 57",
}
@Article{Harris:1967:MOT,
author = "Frank E. Harris",
title = "Molecular Orbital Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "61--127",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60087-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://www.math.utah.edu/pub/bibnet/authors/h/harris-frank-e.bib;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600878",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 61 \\
II. Spin and Antisymmetry 63 \\
III. Orbital Theories 74 \\
IV. Single-Configuration Methods 101 \\
Appendix A. Orthogonalization Procedures 116 \\
Appendix B. Coefficients for Spin Projections 119 \\
References 126",
}
@Article{Margenau:1967:NIF,
author = "H. Margenau and J. Stamper",
title = "Nonadditivity of Intermolecular Forces",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "129--160",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60088-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860088X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 129 \\
II. Long-Range Forces 129 \\
III. Short-Range, Three-Body Forces 139 \\
IV. Short-Range, Four-Body Forces 149 \\
V. Conclusions 159 \\
References 159",
}
@Article{Daudel:1967:QTC,
author = "R. Daudel",
title = "Quantum Theory of Chemical Reactivity",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "161--208",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60089-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600891",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. General Introduction 161 \\
II. Basis of the Theory 162 \\
III. Equilibrium Constants 178 \\
IV. Rate Constants 191 \\
V. General Conclusion 205 \\
References 205",
}
@Article{Bratoz:1967:ETH,
author = "S. Brato{\v{z}}",
title = "Electronic Theories of Hydrogen Bonding",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "209--237",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60090-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600908",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 209 \\
II. Phenomenology of Hydrogen Bonding 210 \\
III. Classical Theories 212 \\
IV. Quantum Theories; Ground State 215 \\
V. Quantum Theories; Excited State 231 \\
References 235",
}
@Article{Ohno:1967:MOC,
author = "Kimio Ohno",
title = "Molecular Orbital Calculations of $ \pi $ Electron
Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "239--322",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60091-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860091X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 240 \\
II. The Method of Antisymmetrized Product of Molecular
Orbitals in LCAO Approximation, Including Configuration
Interaction (ASP MO LCAO CI Method) 241 \\
III. Semiempirical Theory of Pariser, Parr, and Pople
282 \\
IV. Simple Molecular Orbital Theory 298 \\
V. The Validity of the $\sigma$--$\pi$ Separation 316
\\
References 318",
}
@Article{Lowdin:1967:QTT,
author = "Per-Olov L{\"o}wdin",
title = "Quantum Theory of Time-Dependent Phenomena Treated by
the Evolution Operator Technique",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "323--381",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60092-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600921",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 324 \\
II. Coordinate Space and Momentum Space; Phase Problem
in Quantum Mechanics 332 \\
III. Schr{\"o}dinger Equation 340 \\
IV. Schr{\"o}dinger Equation for Particles in
Electromagnetic Field 347 \\
V. Evolution Operator 355 \\
VI. Reformulation of Quantum Theory 361 \\
VII. Transition Probabilities 363 \\
VIII. Time-Dependent Perturbation Theory 371 \\
IX. Discussion 378 \\
APPENDIX. Evaluation of Certain Integrals 379 \\
References 381",
}
@Article{Anonymous:1967:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "383--388",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60093-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600933",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1967:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "389--392",
year = "1967",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:03:31 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1967:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "iv--iv",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60081-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600817",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1967:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "xiii--xvi",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60084-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600842",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
xxpages = "xiii--xiv",
}
@Article{Anonymous:1967:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "??--??",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60079-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600799",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1967:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "v--vi",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60082-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600829",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1967:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "vii--viii",
year = "1967",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60083-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600830",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lengyel:1968:FAQ,
author = "Bela A. Lengyel",
title = "Functional Analysis for Quantum Theorists",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "1--82",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60389-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603895",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. The Basic Structure of Hubert Space 3 \\
II. Bounded Linear Operators 17 \\
III. Spectral Theory of Bounded Self-Adjoint Operators
28 \\
IV. Spectral Theory of Unbounded Linear Operators 44
\\
V. Unitary Operators. Equivalence of Operators 64 \\
VI. Resolvent and Spectrum 74 \\
References 82",
}
@Article{Coleman:1968:SGM,
author = "A. J. Coleman",
title = "The Symmetric Group Made Easy",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "83--108",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60390-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603901",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 83 \\
II. Young Diagram 84 \\
III. Young Tableaux 90 \\
IV. Characters 97 \\
V. Schur's Theorem and Spin Functions 101 \\
References 108",
}
@Article{Kobe:1968:FTA,
author = "Donald H. Kobe",
title = "Field Theoretic Approach to Atomic Helium",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "109--140",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60391-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603913",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 109 \\
II. Application to Atomic Hydrogen 111 \\
III. The Second Quantized Helium System 115 \\
IV. Green's Function 116 \\
V. Single-Particle Green's Function Equation of Motion
119 \\
VI. Two-Particle Green's Function Equation for the
Triplet State 121 \\
VII. The Approximate Equation for the One-Particle
Green's Function for the Triplet State 124 \\
VIII. Factorization of the Two-Particle Green's
Function 127 \\
IX. Comparison with Hartree--Fock Theory 128 \\
X. Triplet State Energies 129 \\
XI. Factorization of the Two-Particle Green's Function
for the Singlet State 132 \\
XII. The Approximate Equation for the Single-Particle
Propagator for the Singlet State 134 \\
XIII. Singlet State Energies 136 \\
XIV. Conclusion 138 \\
References 140",
}
@Article{Bieniewski:1968:AIC,
author = "T. M. Bieniewski and T. K. Krueger and S. J. Czyzak",
title = "Atomic Intensities: a Comparison of Theoretical and
Experimental $f$-Values for {ZnI}, {CdI} and {HgI}",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "141--152",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60392-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603925",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 141 \\
II. Apparatus and Experimental Procedures 142 \\
III. Theoretical Considerations 146 \\
IV. Discussion 148 \\
References 151",
xxnote = "Check: are these iodides, or is the I roman 1??",
}
@Article{Goodman:1968:PST,
author = "Lionel Goodman and Bernard J. Laurenzi",
title = "Probability of Singlet-Triplet Transitions",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "153--169",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60393-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603937",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "Introduction 153 \\
I. Transition Probabilities 154 \\
II. Relativistic $N$-Particle Equation 154 \\
III. Nonrelativistic Transition Probabilities 159 \\
IV. Sources of Intensity in $S$--$T$ Transitions 160
\\
V. Two-Electron Spin-Orbit Coupling 165 \\
References 168",
}
@Article{Dahl:1968:MOT,
author = "J. P. Dahl and C. J. Ballhausen",
title = "Molecular Orbital Theories of Inorganic Complexes",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "170--226",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60394-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603949",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 170 \\
II. General Considerations 172 \\
III. Semiempirical MO Theories 178 \\
IV. Semiquantitative MO Theories 181 \\
V. Zero Differential Overlap Approximations 203 \\
VI. The Permanganate Ion 214 \\
VII. Summary 223 \\
References 224",
}
@Article{Kotani:1968:PPE,
author = "Masao Kotani",
title = "Paramagnetic Properties and Electronic Structure of
Iron in Heme Proteins",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "227--266",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60395-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603950",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction and Early Measurements 227 \\
II. Electronic Structure of Ferric and Ferrous Ions.
Ligand Field Theory 240 \\
III. Theoretical Studies and Some Recent Experiments
252 \\
References 266",
}
@Article{Pullman:1968:AES,
author = "Alberte Pullman and Bernard Pullman",
title = "Aspects of the Electronic Structure of the Purine and
Pyrimidine Bases of the Nucleic Acids and of Their
Interactions",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "267--325",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60396-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603962",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 267 \\
II. Refined Molecular Orbital Calculations on the
Purine and Pyrimidine Components of the Nucleic Acids
270 \\
III. Purine-Pyrimidine Interactions 298 \\
References 321",
}
@Article{Anonymous:1968:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "327--331",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60397-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603974",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1968:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "332--334",
year = "1968",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:03:47 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1968:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "iv--iv",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60386-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860386X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1968:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "xiii--xiv",
year = "1968",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Tue Jan 09 17:02:18 2001",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1968:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "??--??",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60384-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603846",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1968:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "v--vi",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60387-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603871",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1968:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "vii--viii",
year = "1968",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60388-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603883",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Daudel:1970:SAQ,
author = "R. Daudel",
title = "Some Aspects of the Quantum Theory of Photochemical
Reactivity of Organic Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "1--26",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60335-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603354",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. General Introduction 1 \\
II. Brief Summary concerning the Calculations of
Equilibrium Constants for Molecules in Their Ground
State 2 \\
III. Base Strength of Conjugated Molecules in Their
Electronic Excited States 3 \\
IV. Brief Summary concerning the Calculation of Rate
Constants for Molecules in Their Ground State 8 \\
V. Rate of Photochemical Reaction 10 \\
VI. General Conclusions 24 \\
References 24",
}
@Article{Feinberg:1970:OBA,
author = "M. J. Feinberg and Klaus Ruedenberg and Ernest L.
Mehler",
title = "The Origin of Binding and Antibinding in the Hydrogen
Molecule-Ion",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "27--98",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60336-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603366",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 28 \\
II. Premises 28 \\
III. Wave Functions and Densities in the Ground State
37 \\
IV. The Origin of Binding in the Ground State 41 \\
V. Orbital Analysis of the Ground State 56 \\
VI. Orbital Analysis of the Antibinding State 73 \\
VII. Dependence upon the Internuclear Distance 80 \\
VIII. Conclusion 94 \\
Appendix A 94 \\
Appendix B 97 \\
References 98",
}
@Article{Kolos:1970:AAA,
author = "W{\l}odzimierz Ko{\l}os",
title = "Adiabatic Approximation and Its Accuracy",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "99--133",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60337-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603378",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 99 \\
II. Separation of Electronic and Nuclear Motion 100 \\
III. Limiting Values of the Adiabatic Corrections 107
\\
IV. Refinements of the Adiabatic Approximation 110 \\
V. Accuracy of the Adiabatic Approximation 115 \\
References 131",
}
@Article{Nikitin:1970:TNT,
author = "E. E. Nikitin",
title = "The Theory of Nonadiabatic Transitions: Recent
Development with Exponential Models",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "135--184",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60338-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860338X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. An Exponential Model of Nonadiabatic Coupling of
Two Electronic States 135 \\
II. Semiclassical Description of Nonadiabatic Coupling
in the Constant Velocity Approximation 139 \\
III. General Formula for the Transition Probability and
the Analytical Behavior of the Adiabatic Term Splitting
145 \\
IV. Effect of the Turning Point 149 \\
V. Quantum Corrections to the Semiclassical Formula 155
\\
VI. Mean Transition Probability, Cross Section, and
Rate Constant for a Nonadiabatic Process 161 \\
VII. Extensions of the Exponential Model to
Nonexponential Interactions 169 \\
VIII. Application of Exponential Models to Elementary
Processes 181 \\
Notation 182 \\
References 182",
}
@Article{Lowdin:1970:NP,
author = "Per-Olov L{\"o}wdin",
title = "On the Nonorthogonality Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "185--199",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60339-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
note = "Contribution to {Professor Ivar Waller}'s 70-Year
Anniversary Volume.",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603391",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 185 \\
II. Orthonormalization Procedures 187 \\
III. Further Aspects on the Nonorthogonality Problem
195 \\
IV. Calculations of Cohesive and Elastic Properties of
the Alkali Halides 196 \\
References 198",
}
@Article{Bingel:1970:SPR,
author = "W. A. Bingel and W. Kutzelnigg",
title = "Symmetry Properties of Reduced Density Matrices and
Natural $p$-States",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "201--218",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60340-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603408",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 201 \\
II. Symmetry Properties of Transition Density Matrices
202 \\
III. Symmetry Properties of p-Densities 203 \\
IV. The First-Order Transition Density Matrices 207 \\
V. The Second-Order Transition Density Matrices 208 \\
VI. Symmetry Properties of the Natural $p$-States 209
\\
VII. Symmetry Properties of the NSO's and the NO's 210
\\
VIII. Symmetry Properties of the NSG's and the NG's 213
\\
IX. Symmetry of the NO's and ``Natural Expansion'' of
the Wave Functions 215 \\
X. Degeneracies of the Eigenvalues of $D^p$ due to
Symmetry 217 \\
References 218",
}
@Article{Klein:1970:SAS,
author = "D. J. Klein and C. H. Carlisle and F. A. Matsen",
title = "Symmetry Adaptation to Sequences of Finite Groups",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "219--260",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60341-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860341X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. General Introduction 219 \\
II. Theoretical Introduction 221 \\
III. Review of Wedderburn's Construction of a Matric
Basis 225 \\
IV. Construction of the Sequence Adapted Matric Basis
227 \\
V. Properties of the Sequence Adapted Matric Basis 229
\\
VI. Canonical Subgroups 231 \\
VII. Induction, Subduction, and the Frobenius
Reciprocity Theorem 233 \\
VIII. Semidirect Products 234 \\
IX. Unitary Transformation of an Irreducible
Representation 237 \\
X. Application to the Symmetric Group 239 \\
XI. Chains of Subgroups 240 \\
XII. Examples from the Symmetric Group 241 \\
XIII. Local Permutational Symmetry and Chemical
Structure 246 \\
XIV. Local Permutational Symmetry in Perturbation
Theories for ``Exchange'' Energies 250 \\
XV. Magnetism and Local Permutational Symmetry 256 \\
XVI. Summary and Conclusion 257 \\
References 258",
}
@Article{Wahl:1970:MOV,
author = "Arnold C. Wahl and G. Das",
title = "The Method of Optimized Valence Configurations: a
Reasonable Application of The Multiconfiguration
Self-Consistent-Field Technique to the Quantitative
Description of Chemical Bonding",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "261--296",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60342-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603421",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 261 \\
II. The OVC Method 266 \\
III. Discussion 291 \\
References 294",
}
@Article{Anonymous:1970:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "297--301",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60343-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603433",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1970:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "302--303",
year = "1970",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Sat Dec 30 14:22:43 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1970:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "iv--iv",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60332-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603329",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1970:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "xiii--xv",
year = "1970",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:03:56 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1970:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "??--??",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60330-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603305",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1970:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "ix--x",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60333-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603330",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
xxpages = "ix--ix",
}
@Article{Lowdin:1970:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "xi--xii",
year = "1970",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60334-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603342",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Slater:1972:SEC,
author = "John C. Slater",
title = "Statistical Exchange-Correlation in the
Self-Consistent Field",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "1--92",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60541-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://www.math.utah.edu/pub/bibnet/authors/s/slater-john-clarke.bib;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
https://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605419",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
author-dates = "John Clarke Slater (1900--1976)",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. The Derivation of the X$\alpha$ Self-Consistent
Method by Variations 1 \\
II. Common Misconceptions Regarding the Statistical
Exchange-Correlation 6 \\
III. Specific Advantages of the X$\alpha$ Method. Total
Energy and Value of $\alpha$ 10 \\
IV. The X$\alpha$ Method and the Fermi Statistics 12
\\
V. The Hyper-Hartree--Fock Method 15 \\
VI. Comparison of the X$\alpha$ and HHF Methods 19 \\
VII. Energy of an Atom as a Function of Occupation
Numbers 21 \\
VIII. Computation of Unrelaxed Second Derivatives by
the X$\alpha$ and HHF Methods 26 \\
IX. Optical Absorption and the Transition State 30 \\
X. Band Absorption versus Localized Absorption in
Crystals 32 \\
XI. The X$\alpha$ Method and Magnetic Problems 37 \\
Key to the References 42 \\
References 48",
}
@Article{Aslangul:1972:ALE,
author = "Claude Aslangul and Raymond Constanciel and Raymond
Daudel and Philemon Kottis",
title = "Aspects of the Localizability of Electrons in Atoms
and Molecules: Loge Theory and Related Methods",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "93--141",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60542-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605420",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "Introduction 94 \\
I. Origin of the Concept of Loge 95 \\
H. Rigorous Definition of the Best Partition into
Loges. Simple Applications 98 \\
III. From a Wave Function to the Corresponding Best
Division into Loges 105 \\
IV. Using a Division into Loges as a Starting Point to
Calculate Elaborate Wave Functions 115 \\
V. Applications 124 \\
VI. Localized Excitons and Loges in Large Molecules or
in Molecular Aggregates 129 \\
References 139",
}
@Article{Caldwell:1972:MCD,
author = "Dennis J. Caldwell and Henry Eyring",
title = "Magnetic Circular Dichroism and Diamagnetic
Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "143--158",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60543-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605432",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "This article did not have its own table of contents.",
}
@Article{Basu:1972:CEO,
author = "Sadhan Basu and Purnendranath Sen",
title = "Collective Electron Oscillation in Pi-Electron
Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "159--175",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60544-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605444",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 159 \\
II. Tomonaga Gas Model 160 \\
III. Collective Oscillation in Pi-Electron System in
Aromatic Hydrocarbons 166 \\
IV. Collective Oscillation in Linear Conjugated
Molecules 168 \\
V. Collective Oscillation and Configuration Interaction
170 \\
VI. One-Dimensional Collective Oscillation and Plasma
Oscillation 171 \\
VII. Concluding Remarks 174 \\
References 175",
}
@Article{Fujimoto:1972:MOT,
author = "Hiroshi Fujimoto and Kenichi Fukui",
title = "Molecular Orbital Theory of Chemical Reactions",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "177--201",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60545-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605456",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 177 \\
II. Chemical Interaction Energy between Two Systems 178
\\
III. Charge-Transfer Interaction in Chemical Reactions
184 \\
IV. Charge-Transfer Interaction and Molecular
Deformation 186 \\
V. Charge-Transfer Interaction and Orientation 189 \\
VI. Intramolecular Reactions 197 \\
VII. Charge-Transfer Interaction and Bond Interchange
198 \\
References 200",
}
@Article{Linder:1972:UTV,
author = "Bruno Linder and David A. Rabenold",
title = "Unified Treatment of {van der Waals} Forces between
Two Molecules of Arbitrary Sizes and Electron
Delocalizations",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "203--233",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60546-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605468",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 203 \\
II. Generalized Susceptibility Theory 205 \\
III. The Free Energy of Interaction 211 \\
IV. The Dipolar Approximation 221 \\
V. Relation to Other Theories 224 \\
VI. Harmonic Oscillators 229 \\
VII. Summary and Conclusions 231 \\
References 233",
}
@Article{Davidson:1972:NO,
author = "Ernest R. Davidson",
title = "Natural Orbitals",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "235--266",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60547-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860547X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 235 \\
II. General Properties 235 \\
III. Two-Electron Wave Functions 244 \\
IV. Few-Electron Wave Functions 258 \\
References 263",
}
@Article{Ruedenberg:1972:MED,
author = "Klaus Ruedenberg and Ronald D. Poshusta",
title = "Matrix Elements and Density Matrices for Many-Electron
Spin Eigenstates Built from Orthonormal Orbitals",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "267--298",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60548-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605481",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 268 \\
II. $N$-Electron Basis Functions 270 \\
III. Matrix Elements for $p$-Electron Operator 274 \\
IV. Matrix Elements for Special Cases 287 \\
V. Density Matrices 291 \\
VI. Special Density Matrices 295 \\
References 297",
}
@Article{Weinhold:1972:ULB,
author = "F. Weinhold",
title = "Upper and Lower Bounds to Quantum-Mechanical
Properties",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "299--331",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60549-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605493",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 299 \\
II. Currently Available Procedures 335 \\
III. Upper and Lower Bounds to Properties 311 \\
IV. Conclusion 327 \\
References 328",
}
@Article{Christoffersen:1972:ICL,
author = "Ralph E. Christoffersen",
title = "{{\em Ab Initio}} Calculations on Large Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "333--393",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60550-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860550X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 333 \\
II. Currently Available Procedures 335 \\
III. Molecular Fragment Approach 360 \\
IV. Discussion 389 \\
Glossary 390 \\
References 391",
}
@Article{Anonymous:1972:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "395--408",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60551-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605511",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1972:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "409--413",
year = "1972",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1972:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "iv--iv",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60538-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605389",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1972:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "xii--xvi",
year = "1972",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:04:14 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1972:CV,
author = "Anonymous",
title = "Contributors to This Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "??--??",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60536-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605365",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1972:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "ix--x",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60539-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605390",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1972:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "xi--xii",
year = "1972",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60540-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605407",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Steinborn:1973:RTR,
author = "E. O. Steinborn and K. Ruedenberg",
title = "Rotation and Translation of Regular and Irregular
Solid Spherical Harmonics",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "1--81",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60558-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605584",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 2 \\
II. Solid Spherical Harmonics 8 \\
III. Transformation of Spherical Harmonics under
Rotations 27 \\
IV. Transformation of Solid Spherical Harmonics under
Translation 46 \\
Appendix: List of Some Notations 77 \\
References 79",
}
@Article{Steinborn:1973:MIB,
author = "E. O. Steinborn",
title = "Molecular Integrals between Real and between Complex
Atomic Orbitals",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "83--112",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60559-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605596",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 83 \\
II. Integrals between Real MO's Represented by
Integrals between Complex AO's 85 \\
III. Integrals between Real MO's Represented by
Integrals between Real AO's 98 \\
IV. Integrals between Real MO's Represented by
Integrals between Real and Imaginary Parts of Complex
Charge Distributions 104 \\
V. Overlap Integrals between Real MO's 108 \\
References 112",
}
@Article{Gallup:1973:SGC,
author = "G. A. Gallup",
title = "The Symmetric Groups and Calculation of Energies of
$n$-Electron Systems in Pure Spin States",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "113--141",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60560-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
nhfb-allref.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605602",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 113 \\
II. Representations of $S_n$ Young Operators, and the
Variational Problem 115 \\
III. Mathematical Properties of $\Theta N^\alpha
P^\alpha N^\alpha \phi$ 126 \\
IV. Symmetric Adaptation of Spin Functions 134 \\
V. The Complete Antisymmetric Space-Spin Wave Function
136 \\
VI. Conclusion 139 \\
References 140",
}
@Article{Johnson:1973:SWT,
author = "Keith H. Johnson",
title = "Scattered-Wave Theory of the Chemical Bond",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "143--185",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60561-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605614",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I Introduction 143 \\
II. The SCF-X$\alpha$ Scattered-Wave Method 146 \\
III. Application to Polyatomic Molecules 159 \\
IV. Applications to Deep-Level Impurities in
Semiconductors 173 \\
V. Applications to Metal Bonding in Enzymes and
Proteins 176 \\
VI. Discussion 179 \\
Appendix: Derivation of Scattered-Wave Expansion
Theorems 180 \\
References 183",
}
@Article{Huzinaga:1973:POH,
author = "Sigeru Huzinaga and Denis McWilliams and Antonio A.
Cantu",
title = "Projection Operators in {Hartree--Fock} Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "187--220",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60562-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
nhfb-allref.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605626",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I Introduction 187 \\
II. The Properties of Virtual Orbitals 189 \\
III. Mathematical Background 199 \\
IV. Theory of Separability of Many-Electron Systems 204
\\
V. Concluding Remarks 217 \\
Appendix 218 \\
References 220",
}
@Article{Green:1973:AIP,
author = "A. E. S. Green",
title = "An Analytic Independent Particle Model for Atoms. {I}.
{Initial} Studies",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "221--262",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60563-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605638",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 221 \\
II. Analytic Representations of the Thomas--Fermi
Potential 223 \\
III. The Phenomenological Model of GSZ 226 \\
IV. The Relativistic IPM Model 231 \\
V. The Thomas--Fermi--Dirac Energy Functional Model 234
\\
VI. Electron--Atom Elastic Scattering 241 \\
VII. Electron Impact Excitation Cross Sections 244 \\
VIII. Distorted Wave Calculation of Excitation Cross
Sections 252 \\
IX. Summary, Discussion, and Conclusions 259 \\
References 261",
}
@Article{Bass:1973:AIP,
author = "J. N. Bass and A. E. S. Green and J. H. Wood",
title = "An Analytic Independent Particle Model for Atoms.
{II}. {Modified} {Hartree--Fock} Calculations for
Atoms",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "263--275",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60564-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860564X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 277 \\
II. Formulation of Variational Problems 264 \\
III. Calculational Procedures 265 \\
IV. Results and Discussion 266 \\
V. The Statistical Exchange Energy 273 \\
VI. Conclusions 274 \\
References 275",
}
@Article{Berg:1973:AIP,
author = "R. A. Berg and A. E. S. Green",
title = "An Analytic Independent Particle Model for Atoms.
{III}. {Ionization} of Rare Gas Atoms by Electrons in
the {Born} Approximation",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "277--288",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60565-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605651",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 277 \\
II. GOS Formalism for Ionization 278 \\
III. Calculational Results 279 \\
IV. Illustrative Results 282 \\
V. Cross Sections 284 \\
VI. Conclusion and Discussion 287 \\
References 287",
}
@Article{Amos:1973:SSE,
author = "A. T. Amos and B. L. Burrows",
title = "Solvent-Shift Effects on Electronic Spectra and
Excited-State Dipole Moments and Polarizabilities",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "289--313",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60566-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605663",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 289 \\
II. Solvent--Solute Interactions 290 \\
III. The Reaction-Field Method 292 \\
IV. Abe's Theory 297 \\
V. The Dispersion Term 301 \\
VI. Some Applications 303 \\
Appendix 1 308 \\
Appendix 2 309 \\
Appendix 3 311 \\
References 312",
}
@Article{Hurley:1973:THF,
author = "A. C. Hurley",
title = "Thermochemistry in the {Hartree--Fock} Approximation",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "315--334",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60567-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605675",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 315 \\
II. Hartree--Fock Total Energies to Near Chemical
Accuracy 316 \\
III. Hartree--Fock Binding Energies 324 \\
IV. Conditions for the Invariance of the Correlation
Energy 325 \\
V. Reference States for the Elements 328 \\
VI. Hartree--Fock Enthalpies of Formation 329 \\
VII. Simpler SCF Calculations 332 \\
References 333",
}
@Article{Rein:1973:PPI,
author = "Robert Rein",
title = "On Physical Properties and Interactions of Polyatomic
Molecules: With Application to Molecular Recognition in
Biology",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "335--396",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60568-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605687",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 335 \\
II. Method 340 \\
III. Analysis of Wave Functions 354 \\
IV. On the Problem of Convergence and Molecular Moment
Representations 379 \\
V. Applications to Problems of Molecular Recognition in
Biology 385 \\
VI. Discussion and Summary 392 \\
References 393",
}
@Article{Ladik:1973:QTD,
author = "J{\'a}nos J. Ladik",
title = "Quantum Theory of {DNA}: Summary of Results and Study
Program",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "397--445",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60569-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605699",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 397 \\
II. Methods 398 \\
III. Review of Results 411 \\
IV. Study Program 436 \\
References 441",
}
@Article{Anonymous:1973:AI,
author = "Anonymous",
title = "Author Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "447--454",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60570-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605705",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1973:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "455--457",
year = "1973",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1973:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "iv--iv",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60555-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605559",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1973:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "xiii--xvi",
year = "1973",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 11:57:41 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1973:CV,
author = "Anonymous",
title = "Contributors to This Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "??--??",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60553-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605535",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1973:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "ix--x",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60556-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605560",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1973:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "xi--xii",
year = "1973",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60557-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605572",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Serre:1974:SGN,
author = "J. Serre",
title = "Symmetry Groups of Nonrigid Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "1--36",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60058-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600581",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. Theory 3 \\
III. Applications 12 \\
Appendix 1: Semidirect Product 29 \\
Appendix 2: Three Theorems 29 \\
References 34",
}
@Article{Salmon:1974:GES,
author = "William I. Salmon",
title = "Genealogical Electronic Spin Eigenfunctions and
Antisymmetric Many-Electron Wavefunctions Generated
Directly from {Young} Diagrams",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "37--94",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60059-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600593",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 38 \\
II. Genealogical Spin Functions 42 \\
III. Spin Functions by Group-Theoretical Techniques 48
\\
IV. Generating Genealogical Spin Functions from Young
Diagrams 56 \\
V. Proofs for Section IV 72 \\
VI. Generating Antisymmetric Many-Electron
Wavefunctions from Conjugate Young Diagrams 83 \\
References 92",
}
@Article{DelRe:1974:CPP,
author = "Giuseppe {Del Re}",
title = "Current Problems and Perspectives in the {MO--LCAO}
Theory of Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "95--136",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60060-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860060X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 95 \\
II. Interpretation vs. Computation 96 \\
III. Problems of Theoretical Chemistry 100 \\
IV. The Basis Problem 102 \\
V. Model Treatments of Molecules 108 \\
VI. A Hamiltonian for a Reference Model 112 \\
VII. The MO-LCMVAO Model 117 \\
VIII. Old and New Concepts and an Outlook for the
Future 125 \\
Appendix 129 \\
References 134",
}
@Article{Jorgensen:1974:PSS,
author = "Christian Klixb{\"u}ll J{\o}rgensen",
title = "Photoelectron Spectra Showing Relaxation Effects in
the Continuum and Electrostatic and Chemical Influences
of the Surrounding Atoms",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "137--182",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60061-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600611",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Photoelectron Spectrometry of Gaseous and Solid
Samples 137 \\
II. Orbital Ionization Energies and Anti-Koopmans
Relaxation of the Other Orbitals 143 \\
III. Hartree and Madelung Potentials, Electric and
Chemical Polarizability of the Neighbor Atoms 150 \\
IV. Experimental Data and the Softness Scale According
to Pearson 155 \\
V. What Are One-Electron Energies in Ligand Field
Theory? 164 \\
VI. The Question of Time-Scale and the Manne Effect 174
\\
References 179",
}
@Article{Berthier:1974:SRD,
author = "G. Berthier",
title = "Some Recent Developments in the Theory of Coordination
Compounds of Metals",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "183--230",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60062-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600623",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. The Concept of Dative Bonds 183 \\
II. Classical Descriptions of the Electronic Structure
of Coordination Compounds 184 \\
III. Quantum-Mechanical Treatments of Coordination
Compounds 194 \\
IV. Present Status of Descriptive Models in Inorganic
Chemistry 207 \\
References 227",
}
@Article{Micha:1974:EHM,
author = "David A. Micha",
title = "Effective {Hamiltonian} Methods for Molecular
Collisions",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "231--287",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60063-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600635",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 231 \\
II. Collision States and Transition Probabilities 233
\\
III. The Partitioning Method 246 \\
IV. Approximation Techniques 254 \\
V. Scattering Resonances 263 \\
VI. Optical Potentials 275 \\
VII. Conclusions 283 \\
References 284",
}
@Article{Anonymous:1974:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "289--291",
year = "1974",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1974:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "iv--iv",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60054-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600544",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1974:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "xiii--xvii",
year = "1974",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Tue Jan 09 17:03:33 2001",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1974:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "ix--ix",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60055-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600556",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1974:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "xi--xii",
year = "1974",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60056-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600568",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{OLeary:1975:UTM,
author = "Brian O'Leary and Brian J. Duke and James E. Eilers",
title = "Utilization of Transferability in Molecular Orbital
Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "1--67",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60038-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600386",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. General Introduction 1 \\
II. Transferability of Fock Matrix Elements 4 \\
III. Localized Orbitals 41 \\
IV. Improved SCF Cycling 58 \\
V. General Conclusions 60 \\
References 63",
}
@Article{Peyerimhoff:1975:SES,
author = "Sigrid D. Peyerimhoff and Robert J. Buenker",
title = "A Series of Electronic Spectral Calculations Using
Nonempirical {CI} Techniques",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "69--104",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60039-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600398",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 69 \\
II. Importance of the AO Basis in Excited State
Calculations 70 \\
III. Use of the SCF Method for the Description of
Excited States 74 \\
IV. Use of CI Methods in Electronic Spectral
Calculations 77 \\
V. Electronic Spectra of Systems with Twelve Valence
Electrons 83 \\
VI. Outlook for Future Calculations 97 \\
References 102",
}
@Article{Paldus:1975:TID,
author = "J. Paldus and J. {\v{C}}{\'\i}{\v{z}}ek",
title = "Time-Independent Diagrammatic Approach to Perturbation
Theory of {Fermion} Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "105--197",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60040-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600404",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "Introduction 106 \\
II. Rayleigh--Schr{\"o}dinger Perturbation Theory for a
Nondegenerate Level 109 \\
III. Diagrammatic Method 116 \\
IV. Diagrams for Perturbation Theory 127 \\
V. Perturbation Theory for Excitation Energies of
Closed-Shell Systems 148 \\
VI. General Explicit Formulas for the Second- and
Third-Order Excitation Energy Contributions 158 \\
VII. Perturbation Theory for the Ionization Potentials
and Electron Affinities 169 \\
VIII. Conclusions 177 \\
Appendix A. Bracketing Technique 178 \\
Appendix B. Time-Independent Second Quantization
Formalism 180 \\
Appendix C. The Generalized Time-Independent Wick
Theorem 187 \\
Appendix D. Normal Product Form of the Operators 188
\\
Appendix E. Sign Rule 190 \\
Appendix F. Linked Cluster Theorem and EPV Diagrams 192
\\
References 195",
xxpages = "106--197",
}
@Article{Lester:1975:CCS,
author = "William A. {Lester, Jr.}",
title = "Coupled-Channel Studies of Rotational and Vibrational
Energy Transfer by Collision",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "199--214",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60041-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600416",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 199 \\
II. Potential Energy Surfaces 201 \\
III. Coupled Equations 202 \\
IV. Cross Sections 208 \\
V. Concluding Remarks 212 \\
References 212",
}
@Article{Nesbet:1975:TLE,
author = "R. K. Nesbet",
title = "Theory of Low Energy Electron Scattering by Complex
Atoms",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "215--297",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60042-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600428",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 215 \\
II. Structure of the Wavefunction 218 \\
III. Interpretation of the Wavefunction 226 \\
IV. Variational Formalism 232 \\
V. Resonances and Threshold Effects 240 \\
VI. Theoretical Methods 256 \\
VII. Applications 266 \\
References 293",
}
@Article{Anonymous:1975:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "299--300",
year = "1975",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1975:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "301--304",
year = "1975",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1975:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "iv--iv",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60035-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600350",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1975:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "vii--viii",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60036-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600362",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1975:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "ix--x",
year = "1975",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60037-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600374",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Coppens:1977:AXR,
author = "Philip Coppens and Edwin D. Stevens",
title = "Accurate {X}-Ray Diffraction and Quantum Chemistry:
The Study of Charge Density Distributions",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "1--35",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60577-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605778",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. Definition of Density Functions 2 \\
III. Theory of X-Ray Scattering and the Derivation of
Electron Densities from X-Ray Scattering Amplitudes 4
\\
IV. Experimental Errors 7 \\
V. Some Experimental Densities 8 \\
VI. Theoretical Densities 20 \\
VII. Comparison of Theoretical and Experimental
Densities. Thermal Smearing 22 \\
VIII. Functions Based on Experimental Densities 25 \\
IX. Concluding Remarks 32 \\
References 33",
}
@Article{Kaijser:1977:EMD,
author = "Per Kaijser and Vedene H. {Smith, Jr.}",
title = "Evaluation of Momentum Distributions and {Compton}
Profiles for Atomic and Molecular Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "37--76",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60578-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860578X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 371 \\
II. Dirac-Fourier Transformation of Position Space
Wavefunctions and One-Particle Density Matrices 40 \\
III. Dirac-Fourier Transformation of Atomic Orbitals 44
\\
IV. Evaluation of the Momentum Density $\rho(\boldmath
p)$ 58 \\
V. E\aluation of the Directional Compton Profile
$J(\boldmath q)$ 62 \\
VI. The Spherically Averaged Momentum Density
$\overbar{\rho(p)}$ and the Isotropic Compton Profile
$\overbar{J(q)}$ 71 \\
VII. Concluding Remarks 73 \\
References 74",
}
@Article{Kleinpoppen:1977:AEA,
author = "Hans Kleinpoppen",
title = "Analysis of Electron--Atom Collisions",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "77--141",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60579-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605791",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 77 \\
II. Polarization of Impact Radiation 78 \\
III. Spin Effects in Electron--Atom Collisions 92 \\
IV. Electron-Photon Coincidences and Angular
Correlations 114 \\
V. Coherent Electron-Impact Excitation of Atomic
Hydrogen 131 \\
VI. Electron Scattering from Laser-Excited Atoms 132
\\
References 139",
}
@Article{Katriel:1977:TIH,
author = "Jacob Katriel and Ruben Pauncz",
title = "Theoretical Interpretation of {Hund}'s Rule",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "143--185",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60580-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605808",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 143 \\
II. Scaled Atomic Orbitals 147 \\
III. Optimized Atomic Orbitals 153 \\
IV. Inclusion of the Correlation Correction 156 \\
V. The $1/Z$ Perturbation Theory 157 \\
VI. Role of Inner Shells 160 \\
VII. The Pair Distribution Function 162 \\
VIII. An Interpretation of Hund's Rule 176 \\
Appendix A: Screening in $(n,l)^k$-Type Configurations
180 \\
Appendix B: The Pair Distribution Function 181 \\
References 184",
}
@Article{Brandow:1977:LCP,
author = "B. H. Brandow",
title = "Linked-Cluster Perturbation Theory for Closed- and
Open-Shell Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "187--249",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60581-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860581X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 188 \\
II. Degenerate Brillouin--Wigner Perturbation Theory
190 \\
III. The Linked-Cluster Expansion for Closed-Shell
Systems 192 \\
IV. Physical Interpretation and General Philosophy of
Applications 201 \\
V. Further Closed-Shell Results 204 \\
VI. Open-Shell Systems--A General Formalism for Model
Hamiltonians and Model Operators 220 \\
VII. Formal Derivation of Effective Spin Hamiltonians
237 \\
References 246",
}
@Article{Pullman:1977:QMA,
author = "Bernard Pullman",
title = "Quantum-Mechanical Approach to the Conformational
Basis of Molecular Pharmacology",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "251--328",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60582-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605821",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 251 \\
II. Histamine 259 \\
III. Antihistamines 268 \\
IV. Serotonin and Related Indolealkylamines 275 \\
V. Phenethylamines and Phenethanolamines 281 \\
VI. Acetylcholine 289 \\
VII. Conformation of Acetylcholine in Solution 297 \\
VIII. Acetylcholine Derivatives and Analogs 302 \\
IX. Conclusions 314 \\
Addendum 323 \\
References 323",
}
@Article{Anonymous:1977:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "329--333",
year = "1977",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1977:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "335--338",
year = "1977",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1977:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "iv--iv",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60574-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605742",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1977:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "??--??",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60572-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605729",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1977:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "ix--ix",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60575-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605754",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1977:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "xi--xii",
year = "1977",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60576-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605766",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Bonham:1978:EMC,
author = "R. A. Bonham and J. S. Lee and R. Kennerly and W.
{St. John}",
title = "Experimental Measurements of Charge and Momentum
Densities, Generalized Oscillator Strengths, and
Excitation Frequencies",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "1--32",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60232-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602324",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. The Bethe--Born Theory of Inelastic Electron
Scattering and the Bethe Surface 4 \\
III. Elastic Scattering and One-Electron Charge
Densities 8 \\
IV. Inelastic Scattering and the Electron Pair
Correlation Function 12 \\
V. Forbidden Transitions and High-Momentum Transfer
Spectroscopy 13 \\
VI. Compton Profile Measurements and Momentum
Distributions 14 \\
VII. Inner-Shell Spectroscopy and Extended X-Ray
Absorption Fine Structure 20 \\
VIII. Pulsed Electron Beam Time-of-Flight Spectroscopy
24 \\
References 31",
}
@Article{Basu:1978:CLE,
author = "Sadhan Basu",
title = "Convergence Limit in the Electronic Spectra of Linear
Polyenes",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "33--49",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60233-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602336",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 33 \\
II. Bond Alternation and Brillouin Gap 35 \\
III. Electronic Spectra of Polyene Mono- and Dinegative
Ions: Incompleteness of Bond Alternation Theory 37 \\
IV. Many-Electron System and Hartree--Fock--Boglyubov
Equation Gap 40 \\
V. Convergence Limit and Electron-Pairing Interaction
43 \\
VI. Mechanism of Pairing Interaction 45 \\
VII. Concluding Remarks 47 \\
References 48",
}
@Article{Jorgensen:1978:KIS,
author = "Christian Klixb{\"u}ll J{\o}rgensen",
title = "Kossel Isoelectronic Series and Photoelectron
Spectra",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "51--91",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60234-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602348",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 51 \\
II. Classificatory Aspects of Electron Configurations
53 \\
III. Arguments Derived from Atomic Spectra 55 \\
IV. Closed Shells as the Neutral Element of Vector
Coupling 58 \\
V. Chemical Isoelectronic Series 62 \\
VI. Photoelectron Data for Ionization of Inner Shells
69 \\
VII. External Screening: Madelung and Relaxation
Energies 75 \\
VIII. The Atomic Spectroscopist and Chemical Bonding 79
\\
IX. K as an Analogy to Russell-Sanders Coupling 85 \\
References 88",
}
@Article{Caldwell:1978:LOS,
author = "Dennis Caldwell and Henry Eyring",
title = "Localized Orbitals in Spectroscopy",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "93--114",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60235-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860235X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 93 \\
II. Localization Methods 97 \\
III. General Applications 104 \\
IV. Conclusions 112 \\
References 113",
}
@Article{Scrocco:1978:EMS,
author = "Eolo Scrocco and Jacopo Tomasi",
title = "Electronic Molecular Structure, Reactivity and
Intermolecular Forces: An Euristic Interpretation by
Means of Electrostatic Molecular Potentials",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "115--193",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60236-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602361",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Electrostatics and Molecular Interactions 116
\\
II. The Shape of the Electrostatic Potential and Its
Relationship to Electronic Molecular Structure 125 \\
III. The Electrostatic Molecular Potential in Terms of
Local Group Contributions 139 \\
IV. Electrostatic Potential and Chemical Reactivity 148
\\
V. Electrostatics and Effect of a Lattice Field on
Properties of a Molecular Ion 166 \\
VI. The Electrostatic Potential in Excited Electronic
States 172 \\
VII. Approximations to Calculation of $V$ and $E_{es}$.
181 \\
References 190",
xxpages = "116--193",
}
@Article{Yamabe:1978:CEP,
author = "Tokio Yamabe and Akitomo Tachibana and Kenichi Fukui",
title = "Complex Eigenvalue Problems in Atoms and Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "195--221",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60237-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602373",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 195 \\
II. Kapur--Peierls Eigenvalue Problem 197 \\
III. Coupled Equations Theory 202 \\
IV. Comments on Recent Developments 213 \\
References 218",
}
@Article{Matsen:1978:UGM,
author = "F. A. Matsen",
title = "The Unitary Group and the Many-Body Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "223--250",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60238-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602385",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 223 \\
II. Matrix Element Evaluation 226 \\
III. The Hartree--Fock Theory 230 \\
IV. The Superoperator Theory 233 \\
V. The Random-Phase Approximation 242 \\
VI. Green's Function 246 \\
VII. Summary 249 \\
References 250",
}
@Article{Drukarev:1978:ZRP,
author = "G. Drukarev",
title = "The Zero-Range Potential Model and Its Application in
Atomic and Molecular Physics",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "251--274",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60239-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602397",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 251 \\
II. Basic Relations 252 \\
III. Applications 259 \\
References 274",
}
@Article{Oddershede:1978:PPC,
author = "Jens Oddershede",
title = "Polarization Propagator Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "275--352",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60240-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
nhfb-allref.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602403",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 275 \\
II. Polarization Propagator Method 277 \\
III. Electronic Spectra 294 \\
IV. Second-Order Response Properties and Sum Rules 311
\\
V. Ground-State Correlation Energies 322 \\
Appendix A. Bibliography of ab initio RPA-like
Calculations 333 \\
Appendix B. A Comparison of Analytic with Diagrammatic
RPA 334 \\
References 345",
}
@Article{Pyykko:1978:RQC,
author = "Pekka Pyykk{\"o}",
title = "Relativistic Quantum Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "353--409",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60241-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602415",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 354 \\
II. The Hamiltonian 356 \\
III. Atoms and Solids 363 \\
IV. Relativistic Molecular Orbitals 370 \\
V. One-Electron Systems 372 \\
VI. Dirac-Fock Calculations 372 \\
VII. Dirac--Slater Calculations 376 \\
VIII. Semiempirical Calculations 380 \\
IX. Perturbation Calculations 382 \\
X. Theories for Spectroscopic Properties 387 \\
XI. Relativity and the Periodic Table 389 \\
XII. Conclusion 398 \\
References 399",
}
@Article{Sperber:1978:FET,
author = "Gunnar Sperber",
title = "Fundamentals of Equilibrium Thermodynamics and
Statistical Mechanics",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "411--478",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60242-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602427",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Fundamental Concepts of Equilibrium
Thermodynamics 411 \\
II. State Derivatives 421 \\
III. General Properties of Equilibrium Surfaces. Phase
Transformations 426 \\
IV. Fundamental Concepts of Equilibrium Statistical
Mechanics 432 \\
V. The Ideal Gas under Maxwell--Boltzmann Conditions
444 \\
VI. Measurement of Thermodynamic Quantities 448 \\
VII. Equilibrium in Subsystems that are in Contact with
Reservoirs 450 \\
VIII. Chemical Equilibrium 451 \\
IX. The Canonical Ensemble Formalism in Statistical
Mechanics 455 \\
X. Treatment of Ideal Gases by Means of the
Grand-Canonical Ensemble Method. Remarks on the
Statistical Mechanics of Assemblies of Interacting
Particles 465 \\
XI. Equilibrium Fluctuations in Nonconserved Quantities
473 \\
References 478",
}
@Article{Anonymous:1978:SI,
author = "Anonymous",
title = "Subject Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "479--482",
year = "1978",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1978:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "483--487",
year = "1978",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 09:41:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1978:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "iv--iv",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60229-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602294",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1978:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "ix--x",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60230-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602300",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1978:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "xi--xii",
year = "1978",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60231-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602312",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Bishop:1980:AOT,
author = "David M. Bishop and Lap M. Cheung",
title = "Accurate One- and Two-Electron Diatomic Molecular
Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "1--42",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60312-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603123",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. Born--Oppenheimer Calculations 5 \\
III. Relativistic and Radiative Corrections 16 \\
IV. Adiabatic Calculations 18 \\
V. Nonadiabatic Calculations 24 \\
VI. The Outlook for the Future 38 \\
References 39",
}
@Article{IHaya:1980:VAO,
author = "Y. J. I'Haya and Tetsuo Morikawa",
title = "Variational Approach to Orthogonality and Normality of
Basis Ket-Vectors",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "43--63",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60313-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603135",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 43 \\
II. Orthonormality-Constrained Variation (ONCV) for
Ket-Vectors 45 \\
III. Maximum and Minimum Orbitals 53 \\
IV. Unitary Transformation and ONCV 58 \\
V. Variational Method for a Pair of Basis Sets 59 \\
References 62",
}
@Article{Andre:1980:QMM,
author = "Jean-Marie Andr{\'e}",
title = "Quantum Mechanical Methods for Regular Polymers",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "65--102",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60314-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603147",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction \\
II. LCAO Methods for Band Structure Calculations of
Polymers 67 \\
III. Applications of LCAO Methods to Stereoregular
Polymers 84 \\
IV. Conclusion 99 \\
References 99",
}
@Article{Simonetta:1980:CAT,
author = "M. Simonetta and A. Gavezzotti",
title = "The Cluster Approach in Theoretical Study of
Chemisorption",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "103--158",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60315-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603159",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 103 \\
II. Methods of Calculation \\
III. Results 118 \\
IV. Adsorbate Crystallography 145 \\
V. Dynamical Studies 148 \\
VI. Conclusions 153 \\
References 154",
}
@Article{Carbo:1980:OSS,
author = "Ramon Carb{\'o} and Odd Gropen",
title = "Open Shell {SCF} Theory: An {{\em ab Initio}} Study of
Some Interstellar Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "159--187",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60316-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603160",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 159 \\
II. Open Shell SCF Theory 160 \\
III. Interstellar Molecules 169 \\
Appendix. State Parameters 184 \\
References 185",
}
@Article{Mayer:1980:SPE,
author = "Istv{\'a}n Mayer",
title = "The Spin-Projected Extended {Hartree--Fock} Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "189--262",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60317-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603172",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 190 \\
II. Some Theoretical Aspects of the EHF Method: A
Survey 195 \\
III. The EHF Equations 220 \\
IV. Some Applications of the EHF Method 239 \\
V. Concluding Remarks 252 \\
References 256",
}
@Article{Lowdin:1980:MSC,
author = "Per-Olov L{\"o}wdin",
title = "Molecular Structure Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "263--316",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60318-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603184",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Importance of the Schr{\"o}dinger Equation 264
\\
II. Calculation of Approximate Eigenfunctions 266 \\
III. Computational Problems in Molecular Studies 286
\\
IV. Some Trends in Current Molecular Structure
Calculations 290 \\
V. Some Current Problems and Aspects for the Future 298
\\
Note Added in Proof 311 \\
References 312",
}
@Article{Anonymous:1980:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "317--320",
year = "1980",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 14:00:19 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1980:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "321--325",
year = "1980",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 14:00:19 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1980:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "iv--iv",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60309-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603093",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1980:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "??--??",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60307-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860307X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1980:LC,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "vii--vii",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60310-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860310X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1980:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "ix--x",
year = "1980",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60311-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603111",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Ohrn:1981:MEP,
author = "Y. {\"O}hrn and G. Born",
title = "Molecular Electron Propagator Theory and
Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "1--88",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60291-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602919",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 2 \\
II. Basic Definitions and Notations 3 \\
III. Moment-Conserving Decouplings 9 \\
IV. Diagram-Conserving Decouplings 23 \\
V. Renormalized Decouplings 42 \\
VI. Photoionization Intensities 57 \\
VII. Conclusions 79 \\
Appendix 1 82 \\
Appendix 2 83 \\
Appendix 3 84 \\
References 84",
}
@Article{Slanina:1981:CIC,
author = "Zden{\v{e}}k Slanina",
title = "Chemical Isomerism and Its Contemporary Theoretical
Description",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "89--153",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60292-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602920",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 89 \\
II. Quantum-Chemical Picture of Isomerism 91 \\
III. Quantum Theory and Isomerism 102 \\
IV. The Algebraic Aspects of Isomerism 106 \\
V. Isomerism and the Theory of Chemical Reactivity 113
\\
VI. Concluding Remarks 142 \\
References 143 \\
Note Added in Proof 153",
}
@Article{Klahn:1981:RLI,
author = "Bruno Klahn",
title = "Review of the Linear Independence Properties of
Infinite Sets of Functions Used in Quantum Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "155--209",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60293-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602932",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 155 \\
II. Expansions in Finite-Dimensional Unitary Spaces 159
\\
III. Criteria of Linear Independence in
Infinite-Dimensional Hilbert Spaces 162 \\
IV. Invariance Properties of Infinite Sets of Functions
195 \\
Appendix A. Completeness and Minimality Properties of
the Sets (40a) and (40b) 205 \\
Appendix B. The BOS of the Pekeris Basis Set in
$S-W_2^{1}$ (${\bf R}^6$) 206 \\
Appendix C. Proof of Inequality (105) 207 \\
References 208",
}
@Article{Yan:1981:SRG,
author = "Ji-Min Yan",
title = "Symmetry Rules in the Graph Theory of Molecular
Orbitals",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "211--241",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60294-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602944",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 211 \\
II. Characteristic Polynomials $G(x)$ 212 \\
III. Plane Symmetry 217 \\
IV. Axis Symmetry--No Atom on the Symmetry Axis 222 \\
V. Axis Symmetry--Atoms on the Symmetry Axis 226 \\
VI. Center Symmetry 229 \\
VII. Conjugated Polymers 231 \\
VIII. Extending to Stereomolecules and $\sigma$ Bonds
235 \\
References 240",
xxauthor = "Chi-Min Yen",
}
@Article{Anonymous:1981:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "243--245",
year = "1981",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:30:25 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CPVa,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "246--251",
year = "1981",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:30:25 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "iv--iv",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60288-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602889",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CVa,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "??--??",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60286-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602865",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:LCa,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "vii--vii",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60289-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602890",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1981:Pa,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "ix--x",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60290-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602907",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kryachko:1981:SPR,
author = "Eugene S. Kryachko",
title = "Symmetry Properties of Reduced Density Matrices",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "1--61",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60325-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603251",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 1 \\
II. Spin Symmetry of Reduced Fermion Density Matrices 3
\\
III. Orbital Symmetry 17 \\
IV. Permutational Symmetry Properties 30 \\
V. $G$-Symmetry 42 \\
VI. Symmetry Properties of Natural Orbitals and
Geminals 47 \\
VII. Calculations of 1- and 2-Matrices of Projected
Wave Functions 52 \\
VIII. Discussion 58 \\
References 59 \\
Note Added in Proof 61",
}
@Article{Bader:1981:QTA,
author = "R. F. W. Bader and T. T. Nguyen-Dang",
title = "Quantum Theory of Atoms in Molecules --- {Dalton}
Revisited",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "63--124",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60326-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603263",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 63 \\
II. The Topological Atom 67 \\
III. Variational Properties of Open Systems 74 \\
IV. Variational Basis for Atomic Properties 90 \\
V. Atomic Properties 102 \\
VI. Discussion 119 \\
References 122",
}
@Article{Dinesha:1981:GTT,
author = "K. V. Dinesha and C. R. Sarma and S. Rettrup",
title = "Group Theoretical Techniques and the Many-Electron
Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "125--168",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60327-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603275",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 125 \\
II. Spin-Free CI Studies and the Permutation Group 128
\\
III. Unitary Group Approaches and Many-Electron Systems
130 \\
IV. Conclusion 165 \\
References 166",
}
@Article{Shoemaker:1981:FRC,
author = "Curtis L. Shoemaker and Robert E. Wyatt",
title = "{Feshbach} Resonances in Chemical Reactions",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "169--240",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60328-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603287",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 169 \\
II. Time-Independent Resonance Theory 171 \\
III. Time-Dependent Theory 225 \\
IV. Summary 234 \\
Appendix A: Symmetry of the Matrix Representation of
the Level Shift Operator 235 \\
Appendix B: Generation of the Propagation Matrix 236
\\
References 239",
}
@Article{Anonymous:1981:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "241--242",
year = "1981",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:38:21 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CPVb,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "243--248",
year = "1981",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:38:21 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "iv--iv",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60322-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603226",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:CVb,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "??--??",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60320-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603202",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1981:LCb,
author = "Anonymous",
title = "List of Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "vii--vii",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60323-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603238",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1981:Pb,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "ix--x",
year = "1981",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60324-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860324X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Basilevsky:1982:QDL,
author = "M. V. Basilevsky and V. M. Ryaboy",
title = "Quantum Dynamics of Linear Triatomic Reactions",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "1--83",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60121-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601215",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 1 \\
II. The Description of a Linear Exchange Reaction in
Different Coordinate Systems 3 \\
III. One-Dimensional Matrix Hamiltonian 16 \\
IV. One-Dimensional Reactive Scattering 25 \\
V. Quantum Calculations of Triatomic Reactions 38 \\
VI. Approximations and Models 50 \\
VII. Multichannel Resonances in Reactive Scattering 69
\\
References 79",
}
@Article{Bersuker:1982:VIJ,
author = "I. B. Bersuker and V. Z. Polinger",
title = "Vibronic Interactions and the {Jahn--Teller} Effect",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "85--160",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60122-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601227",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 85 \\
II. The Vibronic Hamiltonian. The Jahn--Teller Theorem
87 \\
III. Solutions of Vibronic Equations 117 \\
IV. The Multimode JT Effect 143 \\
V. Concluding Remarks 156 \\
References 158",
}
@Article{Kertesz:1982:ESP,
author = "Mikl{\'o}s Kert{\'e}sz",
title = "Electronic Structure of Polymers",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "161--214",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60123-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601239",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 161 \\
II. Quantum Chemical Methods for the Treatment of the
Electronic Structure of Periodic Polymers 163 \\
III. Application of Theory to Conjugated Polymers 191
\\
IV. Concluding Remarks 207 \\
References 208",
}
@Article{Carbo:1982:EUM,
author = "Ramon Carb{\'o} and Lloren{\c{c}} Domingo and
Josep-Jordi Peris",
title = "Elementary Unitary {MO} Transformations and {SCF}
Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "215--265",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60124-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601240",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 215 \\
II. Elementary Jacobi-Like Unitary Transformations 220
\\
III. Variation of Other Interesting Quantities 228 \\
IV. Computational Procedures 235 \\
V. Results: Comparison with Classical SCF 243 \\
VI. Analysis of the Energy Surface: Catastrophe Theory
248 \\
VII. Conclusions 261 \\
References 262",
}
@Article{Anonymous:1982:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "267--272",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60125-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601252",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:CPVa,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "273--277",
year = "1982",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:43:25 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "vii--vii",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60119-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601197",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "iv--iv",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60118-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601185",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:Ea,
author = "Anonymous",
title = "Editors",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "??--??",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60116-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601161",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1982:Pa,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "ix--x",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60120-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601203",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Fischer-Hjalmars:1982:MBA,
author = "Inga Fischer-Hjalmars and Anita Henriksson-Enflo",
title = "Metals in Biology: An Attempt at Classification",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "1--41",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60350-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603500",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction I \\
II. Choice of Model System 4 \\
III. Method and Details of Calculation 9 \\
IV. Results 11 \\
V. Summary and Conclusions 36 \\
References 40",
}
@Article{Dedieu:1982:ICM,
author = "A. Dedieu and M.-M. Rohmer and A. Veillard",
title = "Ab Initio Calculations of Metalloporphyrins",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "43--95",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60351-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603512",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 43 \\
II. General Features of the Calculations 45 \\
III. Ground-State Assignments and Electronic
Configurations 55 \\
IV. Geometrical Structure 80 \\
References 91",
}
@Article{Craig:1982:RMI,
author = "D. P. Craig and T. Thirunamachandran",
title = "Radiation Molecule Interactions in Chemical Physics",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "97--160",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60352-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603524",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 98 \\
II. The Quantized Radiation Field and Coupling with
Molecules 100 \\
III. Interactions between Free Molecules and Radiation
113 \\
IV. Interactions between Molecules 133 \\
V. Conclusion 157 \\
References 158",
}
@Article{Ovchinnikov:1982:PNR,
author = "A. A. Ovchinnikov and M. Ya. Ovchinnikova",
title = "Problems of Nonlinear Radiationless Processes in
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "161--227",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60353-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603536",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 161 \\
II. Physical Principles and Methods of the
Radiationless Processes Theory 165 \\
III. Mechanisms of Electronic and Vibrational Energy
Relaxation 185 \\
IV. Charge Transfer Reactions in Polar Liquids 203 \\
Appendix 1. Tunnel Trajectory in QTST 219 \\
Appendix 2. Semiclassical Estimation of the Rotational
Transition Matrix Elements 220 \\
References 221",
}
@Article{Gallup:1982:PVB,
author = "G. A. Gallup and R. L. Vance and J. R. Collins and J.
M. Norbeck",
title = "Practical Valence-Bond Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "229--272",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60354-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603548",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Science Citation Index erroneously has R. L. Vance
last.",
tableofcontents = "I. Introduction 229 \\
II. The Evaluation of Matrix Elements 232 \\
III. Arrangement of Bases 249 \\
IV. Eigenvalues and Eigenvectors 256 \\
V. Applications 259 \\
Appendix. Transformation Matrices between Tableau
Functions and HLSP Functions for a Few Cases 266 \\
References 270",
}
@Article{Anonymous:1982:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "273--280",
year = "1982",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:58:39 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:CPVb,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "281--285",
year = "1982",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:58:39 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "vii--viii",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60348-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603482",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "iv--iv",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60347-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603470",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1982:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "??--??",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60345-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603457",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1982:Pb,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "ix--x",
year = "1982",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60349-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603494",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Leroy:1985:TAS,
author = "Georges Leroy",
title = "The Theoretical Approach to Some Chemical Problems",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "1--95",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60301-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603019",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. General Introduction 1 \\
II. The Electronic Structure of Chemical Species 8 \\
III. The Thermodynamical Properties of Chemical Species
35 \\
IV. The Reactivity of Chemical Species 80 \\
V. General Conclusions 89 \\
References 91",
}
@Article{Kryachko:1985:MAD,
author = "Eugene S. Kryachko and Toshikatsu Koga",
title = "Modern Aspects of Diatomic Interaction Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "97--223",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60302-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603020",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 98 \\
II. Diatomic Potential Series Expansions 104 \\
III. Short-Range Behavior of Diatomic Interactions 114
\\
IV. Schr{\"o}dinger Equation Picture 118 \\
V. Pad{\'e} Approximation of Diatomic Interactions 132
\\
VI. Virial Theorem and Its Implications 141 \\
VII. Force Concept Analysis for Diatomic Interactions
150 \\
VIII. Diatomic Molecular Force Constants 168 \\
IX. Momentum-Space Approach to Diatomic Interactions
174 \\
X. Density Functional Representation of Diatomic
Interactions 197 \\
Xl. Mathematical Grounds for Fitting Experimental Data:
Rydberg--Klein--Rees Approach 203 \\
XII. Concluding Remarks 206 \\
References 210",
}
@Article{Calais:1985:GEI,
author = "Jean-Louis Calais",
title = "Gap Equations and Instabilities for Extended Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "225--250",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60303-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603032",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 225 \\
II. The Fukutome Classes 226 \\
III. The Concept of Pairing 235 \\
IV. Instabilities 236 \\
V. Gap Equations 242 \\
VI. Contents VI. Applications 245 \\
VII. Beyond the Single-Determinant Approximation 247
\\
References 248",
}
@Article{Tanaka:1985:ESC,
author = "Kazuyoshi Tanaka and Tokio Yamabe",
title = "Electronic Structure of Conductive Conjugated Systems
and Their Physicochemical Properties",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "251--284",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60304-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603044",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 251 \\
II. Polyacetylene 252 \\
III. Other Conjugated Systems 274 \\
IV. Concluding Remarks 279 \\
References 280",
}
@Article{Lowdin:1985:SAH,
author = "Per-Olov L{\"o}wdin",
title = "Some Aspects on the {Hamiltonian} and {Liouvillian}
Formalism, the Special Propagator Methods, and the
Equation of Motion Approach",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "285--334",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60305-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603056",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 285 \\
II. The Eigenvalue Problem for the Liouvillian in the
Hubert--Schmidt Theory 300 \\
III. Connection between the Binary Products in the
Operator Space 319 \\
Appendix A. Some Rules for Ket--Bra Operators 329 \\
Appendix B. The Order of Linear Independence of Certain
Operator Bases 330 \\
References 332",
}
@Article{Anonymous:1985:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "335--338",
year = "1985",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 16:30:30 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1985:CPV,
author = "Anonymous",
title = "Contents of Previous Volumes",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "339--344",
year = "1985",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 15:59:23 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1985:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "vii--vii",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60299-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602993",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1985:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "iv--iv",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60298-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602981",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1985:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "??--??",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60296-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602968",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1985:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "ix--x",
year = "1985",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60300-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603007",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Bersuker:1986:JTE,
author = "I. B. Bersuker and I. Ya. Ogurtsov",
title = "The {Jahn--Teller} Effect in Dipole (Multipole)
Moments and Polarizabilities of Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "1--84",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60047-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600477",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 1 \\
II. Dipole Moments of Symmetric Molecular Systems 5 \\
III. Anisotropy of the Polarizability and
Hyperpolarizabilities in Degenerate States 28 \\
IV. Quadrupole Moments of Symmetric Systems and Their
Manifestations in Intermolecular Interactions V.
Conclusions 81 \\
References 82",
}
@Article{Kwiatkowski:1986:QMP,
author = "Jozef S. Kwiatkowski and Theresa Julia Zielinski and
Robert Rein",
title = "Quantum-Mechanical Prediction of Tautomeric
Equilibria",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "85--130",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60048-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600489",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Science Citation Index erroneously has Theresa Julia
Zielinski last.",
tableofcontents = "I. Introduction 85 \\
II. Tautomeric Equilibrium: General Remarks 86 \\
III. Tautomeric Equilibrium in an Electronic Ground
State of a Molecule Existing in Vapor Phase 89 \\
IV. Tautomeric Equilibrium in an Electronic Ground
State of a Molecule Existing in Solution 104 \\
V. Tautomeric Equilibrium in an Excited Electronic
State of a Molecule Existing in the Vapor Phase and in
Solution 114 \\
VI. Role of Tautomers in Mutation Theory 121 \\
References 127",
}
@Article{Briels:1986:DMC,
author = "W. J. Briels and A. P. J. Jansen and A. {Van Der
Avoird}",
title = "Dynamics of Molecular Crystals",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "131--206",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60049-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600490",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 131 \\
II. Intermolecular Interactions and the Crystal
Hamiltonian 135 \\
III. Harmonic and Quasi-harmonic Theories of Lattice
Dynamics 149 \\
IV. Dynamical Models for Large-Amplitude Motions 162
\\
V. Molecular Motions in Solid Nitrogen 175 \\
VI. Dynamics and Magnetism of Solid Oxygen 191 \\
Appendix 200 \\
References 203",
}
@Article{Hoffmann:1986:FCC,
author = "Mark R. Hoffmann and Henry F. {Schaefer III}",
title = "A Full Coupled-Cluster Singles, Doubles, and Triples
Model for the Description of Electron Correlation",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "207--279",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60050-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600507",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 207 \\
II. Renormalization 211 \\
III. Coupled-Cluster Equations 219 \\
IV. Diagrams and Rules 223 \\
V. Matrix Elements 234 \\
VI. Final Equations 264 \\
VII. Discussion and Conclusions 276 \\
References 278",
}
@Article{Kucharski:1986:FOM,
author = "Stanislaw A. Kucharski and Rodney J. Bartlett",
title = "Fifth-Order Many-Body Perturbation Theory and Its
Relationship to Various Coupled-Cluster Approaches",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "281--344",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60051-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600519",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "I. Introduction 281 \\
II. Review of the Rayleigh--Schr{\"o}dinger Theory 283
\\
III. Synopsis of Coupled-Cluster Theory 289 \\
IV. Diagrammatics 292 \\
V. Generation of the MBPT Diagrams by CC Iterations 306
\\
VI. Remarks and Comments 320 \\
VII. Computational Strategy in a Fifth-Order MBPT
Calculation 328 \\
VIII. Summary 333 \\
Appendix A. Choice of Skeleton Diagrams and MBPT
Diagram Rules 334 \\
Appendix B. Systematic Generation of MBPT Energy
Diagrams 337 \\
Appendix C. Diagram Factorization and Basis Set Size
Dependence in MBPT--CC Computations 340 \\
References 343",
}
@Article{Anonymous:1986:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "345--350",
year = "1986",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 16:31:38 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1986:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "iv--iv",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60045-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600453",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1986:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "vii--viii",
year = "1986",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60046-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600465",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Adams:1988:LAM,
author = "B. G. Adams and J. {\v{C}}{\'\i}{\v{z}}ek and J.
Paldus",
title = "{Lie} Algebraic Methods and Their Applications to
Simple Quantum Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "1--85",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60613-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606139",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 1 \\
II. General Discussion of Lie Algebras 5 \\
III. Representation Theory of so(2,1) 9 \\
IV. Representation Theory of so(4) 18 \\
V. Realizations of so(2,l) 29 \\
VI. Application of so(2,I) to Physical Systems 37 \\
VII. Realizations of so(4) 43 \\
VIII. Realizations of so(4,2) 50 \\
IX. Algebraic Perturbation Formalism for Hydrogenic
Systems 57 \\
X. Application of Perturbation Theory to Hydrogenic
Systems 63 \\
Addendum. The Application of so(2,1) to the Study of
Charmonium and Harmonium in $N$-Dimension with the Use
of Symbolic Computation 70 \\
Appendix A. Operator and Commutator Identities 72 \\
Appendix B. Scaling Transformations 76 \\
Appendix C. Matrix Elements and Perturbation
Coefficients 77 \\
References 82",
}
@Article{Lowdin:1988:CSA,
author = "Per-Olov L{\"o}wdin",
title = "On the Change of Spectra Associated with Unbounded
Similarity Transformations of a Many-Particle
{Hamiltonian} and the Occurrence of Resonance States in
the Method of Complex Scaling. {Part I}. {General}
Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "87--138",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60614-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606140",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 88 \\
II. Bounded Similarity Transformations 88 \\
III. Unbounded Similarity Transformations and the
Associated Change of Boundary Conditions 98 \\
IV. Method of Complex Scaling 118 \\
Appendix A. Construction of Dual Complex Conjugate
Biorthonormal Sets 131 \\
Appendix B. Examples of Transformed Operators Having a
Continuous Spectrum: The Momentum $p$ and the Kinetic
Energy $T = p^2/2m$ 133 \\
Appendix C. Example of Complex Eigenvalues Occurring as
a Result of the Approximations Introduced 136 \\
References 138",
}
@Article{Ermler:1988:SOC,
author = "Walter C. Ermler and Richard B. Ross and Phillip A.
Christiansen",
title = "Spin-Orbit Coupling and Other Relativistic Effects in
Atoms and Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "139--182",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60615-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606152",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 139 \\
II. Reliable Effective Core Potentials 143 \\
III. Relativistic Effective Core Potentials--Formal
Aspects 147 \\
IV. Spin-Orbit Coupling and Relativistic Effective
Potentials--Applications 161 \\
V. Conclusions 178 \\
References 179",
}
@Article{Helgaker:1988:ACG,
author = "Trygve Helgaker and Poul J{\o}rgensen",
title = "Analytical Calculation of Geometrical Derivatives in
Molecular Electronic Structure Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "183--245",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60616-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606164",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 183 \\
II. Hamiltonian Expansion 186 \\
III. Derivatives from Multiconfiguration
Self-Consistent-Field Wave Functions 193 \\
IV. Derivatives from Multireference Configuration
Interaction Wave Functions 203 \\
V. Derivatives from Coupled-Cluster Wave Functions 210
\\
VI. Derivatives from M{\o}ller--Plesset Perturbation
Theory 215 \\
VII. Derivatives of Molecular Properties 225 \\
VIII. Translational and Rotational Symmetries 230 \\
IX. Concluding Remarks 233 \\
Appendix A. Notation for Derivatives 233 \\
Appendix B. Notation for One-Index Transformations 234
\\
Appendix C. Covariant and Contravariant Representations
234 \\
Appendix D. Hamiltonian (Transition) Expectation Values
236 \\
Appendix E. The Fock Matrix 237 \\
Appendix F. Expectation Values of One-Index Transformed
Hamiltonian 240 \\
Appendix G. Wave Function Relaxation Contributions 241
\\
References 243",
}
@Article{Friedrich:1988:TSR,
author = "B{\v{r}}etislav Friedrich and Zden{\v{e}}k Havlas and
Zden{\v{e}}k Herman and Rudolf Zahradn{\'\i}k",
title = "Theoretical Studies of Reaction Mechanisms in
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "247--288",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60617-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606176",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 247 \\
II. Basic Concepts 248 \\
III. Dynamic Approach 256 \\
IV. Static Approach 267 \\
V. Statistical Methods of Chemical Reactivity 279 \\
VI. Prospects 280 \\
References 281",
}
@Article{Kaplan:1988:DIR,
author = "I. G. Kaplan and V. N. Smutny",
title = "$ \beta $-Decay-Induced Rearrangement of the Molecular
Electron Shell and the Problem of Determining the
Neutrino Rest Mass",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "289--348",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60618-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606188",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "I. Introduction 289 \\
II. Expression for the Electron Shell Restructuring
Probability 294 \\
III. Effect of $\beta$ Decay on the Molecular Electron
Shell 310 \\
IV. Influence of Molecular Structure on the Shape of
the Tritium $\beta$ Spectrum and the Problem of
Determining the Neutrino Rest Mass 329 \\
Appendix. Modification of the Molecular Hamiltonian and
Factorization of the Matrix Element 342 \\
Addendum 345 \\
References 346",
}
@Article{Anonymous:1988:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "349--365",
year = "1988",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Sat Dec 30 10:20:49 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1988:ANF,
author = "Anonymous",
title = "Announcement of New Format",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "xiii--xiii",
year = "1988",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 16:38:24 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1988:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "ix--x",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60610-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606103",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1988:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "iv--iv",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60609-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606097",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1988:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "??--??",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60607-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606073",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1988:ANF,
author = "Per-Olov L{\"o}wdin",
title = "Announcement of New Format",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "xiii--xiii",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60612-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606127",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1988:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "xi--xii",
year = "1988",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60611-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606115",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{VanHove:1989:SSS,
author = "M. A. {Van Hove} and S.-W. Wang and D. F. Ogletree and
G. A. Somorjai",
title = "The State of Surface Structural Chemistry: Theory,
Experiment and Results",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "1--184",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60626-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606267",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Science Citation Index erroneously has D. F. Ogletree
last.",
tableofcontents = "1. Introduction 2 \\
2. Experimental Techniques for Surface Structure
Determination 4 \\
3. The Theory of Modern Techniques for Surface
Structure Analysis 38 \\
4. The Theory of Surface Chemistry and Bonding 81 \\
5. Results of Surface Crystallography 112 \\
6. Future Needs and Directions of Surface Studies 173
\\
References 174",
}
@Article{Lowdin:1989:CSA,
author = "Per-Olov L{\"o}wdin and Piotr Froelich and Manoj
M{\'\i}shra",
title = "On the Change of Spectra Associated with Unbounded
Similarity Transformations of a Many-Particle
{Hamiltonian} and the Occurrence of Resonance States in
the Method of Complex Scaling. {Part II}.
{Applications} to the {Hartree--Fock} Scheme Based on
the Bi-Variational Principle",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "185--237",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60627-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606279",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 188 \\
2. Brief Review of Some of the Results in the Previous
Studies of the Stability Problem for a Pair of Adjoint
Operators 190 \\
3. Similarity Transformation of a Many-Particle
Operator and Its Consequences in the Hartree--Fock
Scheme 199 \\
4. Properties of a Many-Particle Hamiltonian under
Complex Scaling 217 \\
5. Numerical Application of the Complex Scaling Method
in the Hartree--Fock Approximation 222 \\
6. Conclusions and Acknowledgments 231 \\
Appendix A. Treatment of One-Particle Subspaces of
Order N, Which Are Stable under Complex Conjugation 233
\\
References 237",
}
@Article{Head:1989:NBO,
author = "John D. Head and Michael C. Zerner",
title = "{Newton} Based Optimization Methods for Obtaining
Molecular Conformation",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "239--290",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60628-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606280",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 241 \\
2. Characterization of Minima 243 \\
3. Optimization Algorithms 245 \\
4. Line Search Strategy 245 \\
5. Search Directions 251 \\
6. Analysis of Search Direction Methods 263 \\
7. Computational Procedures 266 \\
8. Results 267 \\
9. Conclusions 285 \\
Appendix 287 \\
References 288",
}
@Article{Mukherjee:1989:UCE,
author = "Debashis Mukherjee and Sourav Pal",
title = "Use of Cluster Expansion Methods in the Open-Shell
Correlation Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "291--373",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60629-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606292",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 292 \\
2. ``Theoretical Model Chemistry'' and Its Relevance to
the Open-Shell Formalisms 293 \\
3. Cluster Expansion and Size-Extensivity 298 \\
4. Categorization of the Open-Shell Many Body
Formalisms 302 \\
5. Semi-Cluster Expansion Theories for the Open-Shell
States 310 \\
6. Full Cluster Expansion Theories in Hilbert Space 324
\\
7. Full Cluster Expansion Theories in Fock Space 332
\\
8. Size-Extensive Formulations with Incomplete Model
Space (IMS) 353 \\
9. Concluding Remarks 364 \\
References 365",
}
@Article{Carbo:1989:JRG,
author = "Ramon Carb{\'o} and Joan Mir{\'o} and Lloren{\c{c}}
Domingo and Juan J. Novoa",
title = "{Jacobi} Rotations: a General Procedure for Electronic
Energy Optimization",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "375--441",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60630-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606309",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Science Citation Index erroneously has Lloren{\c{c}}
Domingo last.",
tableofcontents = "1. Introduction 377 \\
2. Elementary Jacobi Rotations 378 \\
3. Variation of Quantum Mechanical Objects in the MO
Framework via Elementary Jacobi Rotations 380 \\
4. Some Application Examples 383 \\
5. Monoconfigurational Energy Expressions 389 \\
6. Multiconfigurational Energy Expression 395 \\
7. Optimization of Rotation Sine 421 \\
References 433 \\
Appendix I 437 \\
Appendix II 440",
}
@Article{Anonymous:1989:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "443--453",
year = "1989",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 16:38:24 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1989:ANF,
author = "Anonymous",
title = "Announcement of New Format",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "xiii--xiii",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60625-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606255",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1989:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "ix--x",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60623-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606231",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1989:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "iv--iv",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60622-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860622X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1989:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "??--??",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60620-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606206",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1989:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "xi--xii",
year = "1989",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60624-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606243",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Trickey:1990:I,
author = "Samuel B. Trickey",
title = "Introduction",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "1--5",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60588-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605882",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Hohenberg:1990:BST,
author = "P. C. Hohenberg and Walter Kohn and L. J. Sham",
title = "The Beginnings and Some Thoughts on the Future",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "7--26",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60589-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605894",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 8 \\
2. How it Began 8 \\
3. Improving Thomas--Fermi 17 \\
4. And Why Not the Hartee Equations? 19 \\
5. Practical Approximations 23 \\
6. Looking Ahead 24 \\
Acknowledgements 25 References 25",
}
@Article{Harriman:1990:DDM,
author = "John E. Harriman",
title = "Density and Density Matrices in Density Functional
Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "27--46",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60590-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605900",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 28 \\
2. Basis Sets and Models 29 \\
3 Matrix and Density Spaces 36 \\
4. Energy Contributions 41 \\
5. Conclusions 44 Acknowledgement 45 References 45",
}
@Article{Ludena:1990:DMF,
author = "Eduardo V. Lude{\~n}a and Jaime Keller",
title = "Density Matrix Foundations of Density Functional
Theory: The Importance of Pure-State
{$N$}-Representability in the Derivation of Extended
{Kohn--Sham} Equations",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "47--67",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60591-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605912",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 47 \\
2 the Hohenberg--Kohn Theorems and the Two-Step
Variational Procedure 50 \\
3. Built-In, Pure-State $N$-Representability Conditions
for $D^1(1,1')$ 55 \\
4. Connection with the Kohn--Sham Equations 59 \\
5. Multiconfiguration. Stationary States. Calculations
and Third Theorem in Density Functional Theory 61 \\
6. Example: Real and Configuration Space Wave Functions
of $f$ Electrons in Condensed Matter 63 \\
Acknowledgements 65 \\
References 66",
}
@Article{Levy:1990:CSF,
author = "Mel Levy",
title = "Constrained-Search Formulation And Recent Coordinate
Scaling In Density-Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "69--95",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60592-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605924",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 71 \\
2. Simplified and Generalized Proofs of Hohenberg--Kohn
Theorems A and B for Ground States 72 \\
3. Partitioning of $F[n]$ 75 \\
4. Bound for Density-Functional Exchange 76 \\
5. Coordinate Scaling Theorem 78 \\
6. Formulas for Ground-State Energies from Experimental
Densities 84 \\
7. $E_x$ from $v_x$ 86 \\
8. Orbital-Generated Kohn--Sham Exchange-Correlation
Potential 87 \\
9. Future Considerations: Coordinate Scaling Equality
Requirements for the Correlation Hole 91 \\
References 94",
}
@Article{Schluter:1990:DFT,
author = "M. Schl{\"u}ter and L. J. Sham",
title = "Density-Functional Theory of the Band Gap",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "97--112",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60593-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605936",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 97 \\
2. The Connections Between Quasiparticle Energies and
DF Theory 98 \\
3. Calculational Details 101 \\
4. Results 104 \\
5. Conclusions 110 \\
References 112",
}
@Article{Perdew:1990:SCS,
author = "John P. Perdew",
title = "Size-Consistency, Self-Interaction Correction, and
Derivative Discontinuity in Density Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "113--134",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60594-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605948",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 114 \\
2. Hohenberg--Kohn--Sham Theory 1 17 \\
3. Self-Interaction Correction 122 \\
4. Derivative Discontinuity 127 \\
5. Summary of Implications 130 \\
Acknowledgements 131 \\
References 131",
}
@Article{Oliveira:1990:DFT,
author = "L. N. Oliveira",
title = "Density Functional Treatment of Excited States",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "135--154",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60595-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860595X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 136 \\
2. Rayleigh--Ritz Principle for Excited States 137 \\
3. Density Functional Formalism 138 \\
4. The Quasi-Local-Density Approximation 144 \\
5. Numerical Results for the He Atom 148 \\
6. Conclusions 152 \\
Acknowledgements 153 \\
References 153",
}
@Article{Hybertsen:1990:SEA,
author = "Mark S. Hybertsen and Steven G. Louie",
title = "Self-Energy Approach to Quasiparticle Energies Using a
Density Functional Treatment of Dielectric Screening",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "155--174",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60596-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605961",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 155 \\
2. The Self-Energy Approach 157 \\
3. Applications 162 \\
4. Concluding Remarks 172 \\
Acknowledgements 173 \\
References 173",
}
@Article{Langreth:1990:RFN,
author = "David C. Langreth and S. H. Vosko",
title = "Response Functions and Nonlocal Approximations",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "175--199",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60597-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605973",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 176 \\
2. Density Functional Theory and Linear Response 179
\\
3. The Local Density Approximation and Beyond 183 \\
4. The $q$ Dependence of $K_{xc}(q)$ 185 \\
5. Long-Range Anomalies for Exchange and Correlation
Separately 191 \\
6. Conclusions and Implications for the Development of
Nonlocal Functionals 195 \\
Acknowledgements 196 \\
References 196",
}
@Article{Kleinman:1990:DGE,
author = "Leonard Kleinman and Viraht Sahni",
title = "Density-Gradient Expansions",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "201--234",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60598-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605985",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "This article did not have its own table of contents.",
}
@Article{Vignale:1990:MFD,
author = "G. Vignale and Mark Rasolt and D. J. W. Geldart",
title = "Magnetic Fields and Density Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "235--253",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60599-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605997",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 235 \\
2. Basic Variables and Theorems 237 \\
3. Self-Consistent Equations 239 \\
4. Gauge-Invariance 241 \\
5. Local Density Approximation 244 \\
6. Current- and Spin-Density Functional Theory 246 \\
7. Summary and Open Questions 249 \\
References 252",
}
@Article{Gross:1990:TDD,
author = "E. K. U. Gross and W. Kohn",
title = "Time-Dependent Density Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "255--291",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60600-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606000",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 256 \\
2. Formal Framework 258 \\
3. Frequency-Dependent Linear Response 271 \\
Acknowledgements 287 \\
References 288",
}
@Article{Yang:1990:IFD,
author = "Weitao Yang",
title = "Integral Formulation of Density Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "293--302",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60601-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606012",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Electron Density as the Basic Variable 293 \\
2. The Integral Formulation 295 \\
3. Significance and Present Limitations 299 \\
Acknowledgements 300 \\
References 300",
}
@Article{Cioslowski:1990:DFR,
author = "Jerzy Cioslowski",
title = "Density Functional Reformulation of Molecular Orbital
Theories",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "303--316",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60602-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606024",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 303 \\
2. Molecular Orbital Theories 304 \\
3. Construction of One-Particle Wavefunctions 306 \\
4. Density Driven Self-Consistent Field Theory:
Formalism 309 \\
5. Density Driven Self-Consistent Field Theory:
Discussion 312 \\
6. Conclusions 315 \\
Acknowledgements 316 \\
References 316",
}
@Article{Dunlap:1990:GTO,
author = "B. I. Dunlap and N. R{\"o}sch",
title = "The {Gaussian}-Type Orbitals Density Functional
Approach to Finite Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "317--339",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60603-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606036",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 317 \\
2. Fitting the Coulomb Potential 320 \\
3. The Grid Problem 324 \\
4. Stationary Method with Analytic Gradients 326 \\
5. SCE Convergence and FON 329 \\
6. Application: Chemisorption on Nickel Surfaces 331
\\
7. Conclusions 335 \\
Acknowledgement 336 \\
References 336",
}
@Article{Gordon:1990:LDF,
author = "Roy G. Gordon and Richard LeSar",
title = "Local Density Functional Theories of Ionic and
Molecular Solids",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "341--363",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60604-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608606048",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 342 \\
2. The Electron Gas Model 343 \\
3. Comparison of Methods 355 \\
4. Conclusions 361 \\
Acknowledgements 361 \\
References 362",
}
@Article{Albers:1990:LAP,
author = "R. C. Albers and A. M. Boring and J. C. Boettger",
title = "{LDA} Applications to the Properties of Periodic
Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "365--398",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60605-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860605X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 365 \\
2. Cohesive Energies, Lattice Constants and Bulk Moduli
368 \\
3. Crystallographic Phase Stability 372 \\
4. X-Ray Photoemission Spectra (Angle-Integrated) 374
\\
5. Optical Measurements 377 \\
6. Fermi Surfaces (Topologies and Mass Enhancements)
379 \\
7. LDA Calculations of Many-Body Parameters 383 \\
8. Heavy Electron Systems 386 \\
9. Films and Surfaces 390 \\
References 395",
}
@Article{Anonymous:1990:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "399--405",
year = "1990",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 16:56:30 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1990:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "xi--xii",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60587-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605870",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1990:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "iv--iv",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60586-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605869",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1990:EB,
author = "Anonymous",
title = "Edited Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "??--??",
year = "1990",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60584-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605845",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Hall:1991:LJP,
author = "George G. Hall",
title = "The {Lennard-Jones} Paper of 1929 and the Foundations
of Molecular Orbital Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "1--6",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60361-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603615",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
tableofcontents = "1. Introduction 1 \\
2. Background 2 \\
3. The Lennard-Jones Paper 3 \\
4. The Follow-Up to the Paper 4 \\
5. Conclusion 5 \\
References 5",
}
@Article{Grinberg:1991:FPI,
author = "Horacio Grinberg and Julio Mara{\~n}on",
title = "The {Feynman} Path Integral Formalism: Atomic and
Molecular Electronic Structure",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "7--123",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60362-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603627",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 9 \\
2. Mathematical Outline 16 \\
3. Path Integral Theory of the Hydrogen Atom 44 \\
4. General Treatment of Many Electron Systems through
the Feynman Path Integral Representation 62 \\
5. Path Integral Formulation of Roothaan's Equations 84
\\
6. Feynman Path Integral Representation of Field
Operators and Memory Superoperators in a Liouville
Space 92 \\
7. Conclusions 111 References 114",
}
@Article{Ellis:1991:TMC,
author = "D. E. Ellis and J. Guo and H.-P. Cheng and J. J. Low",
title = "Transition Metal Clusters: Electronic Structure and
Interaction With Hydrogen and Oxides",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "125--165",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60363-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603639",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Science Citation Index erroneously lacks J. J. Low.",
tableofcontents = "1. Introduction 125 \\
2. Ni$_4$ and H$_2$Ni$_4$ 128 \\
3. Platinum Clusters 138 \\
4. Pt-Support and Pt-H Interactions 146 \\
5. Conclusion 160 \\
Acknowledgments 161 \\
References 161",
}
@Article{Geertsen:1991:SAC,
author = "Jan Geertsen and Steffen Eriksen and Jens Oddershede",
title = "Some Aspects of The Coupled Cluster Based Polarization
Propagator Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "167--209",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60364-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603640",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 168 \\
2. Spin-Adapted Coupled Cluster Equations 170 \\
3. Perturbative Polarization Propagator Methods 175 \\
4. The Coupled Cluster Polarization Propagator
Approximation (CCPPA) 180 \\
5. Analysis of the Coupled Cluster Polarization
Propagator Method 185 \\
6. Numerical Illustrations 191 \\
7. Conclusions 196 \\
Appendix A. Spin-Adapted Coupled Cluster Singles and
Doubles Equations 198 \\
Appendix B. Spin-Adapted Matrix Element of A(3) 202 \\
Acknowledgments 207 \\
References 207",
}
@Article{Gadre:1991:BAM,
author = "Shridhar R. Gadre and Rajeev K. Pathak",
title = "Bounds to Atomic and Molecular Energy Functionals",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "211--300",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60365-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603652",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 212 \\
2. Survey of the Density Functional Theory 216 \\
3. Bounds to Kinetic Energy Functionals 231 \\
4. Bounds to Electron Repulsion Energies 250 \\
5. Bounds to Total Electronic Energies for Coulomb
Systems 265 \\
6. Concluding Remarks 289 \\
Acknowledgments 292 \\
References 292",
}
@Article{Almlof:1991:ANO,
author = "Jan Alml{\"o}f and Peter R. Taylor",
title = "Atomic Natural Orbital ({ANO}) Basis Sets for Quantum
Chemical Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "301--373",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60366-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603664",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 301 \\
2. Natural Orbitals 311 \\
3. Expansion Basis 318 \\
4. Contraction Errors 332 \\
5. Applications of ANO Basis Sets 340 \\
6. Alternative Approaches 357 \\
7. Conclusions 361 \\
Appendix: Computational Considerations 362 \\
Acknowledgments 367 \\
References 367",
}
@Article{Anonymous:1991:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "375--385",
year = "1991",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:12:07 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1991:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "vii--vii",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60359-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603597",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1991:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "iv--iv",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60358-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603585",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1991:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "??--??",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60356-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603561",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1991:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "ix--x",
year = "1991",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60360-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603603",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Aagren:1992:TMA,
author = "Hans {\AA}gren and Amary Cesar and Christoph-Maria
Liegener",
title = "Theory of Molecular {Auger} Spectra",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "1--82",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60028-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600283",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
tableofcontents = "Abstract 4 \\
Introduction 5 \\
Molecular Auger as a Scattering Process 8 \\
Vibronic Interaction in Auger Spectra 21 \\
Auger Transition Rates 29 \\
Analysis of Molecular Auger Spectra 38 \\
One-Particle Methods 45 \\
Wave Function Methods 47 \\
Green's Function Methods 51 \\
Other Methods 59 \\
Applications 60 \\
Sample Analysis: Carbon Monoxide 66 \\
Conclusions and Outlook 74 \\
References 76",
}
@Article{Lowdin:1992:LAL,
author = "Per-Olov L{\"o}wdin",
title = "On Linear Algebra, the Least Square Method, and the
Search for Linear Relations by Regression Analysis in
Quantum Chemistry and Other Sciences",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "83--126",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60029-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600295",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction 84 \\
The Method of Least Squares 91 \\
Some Properties of Linear Operators and Their Matrix
Representations 97 \\
The Method of Generalized Least Squares 102 \\
The Search for Approximate Linear Dependencies in a
Finite Basis Set 108 \\
On the Search for Linear Relations by Means of Ordinary
Canonical Regression Analysis 111 \\
Appendice 119 \\
References 125",
}
@Article{Louck:1992:CNM,
author = "J. D. Louck and L. C. Biedenharn",
title = "Canonical and Noncanonical Methods in Applications of
Group Theory to Physical Problems",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "127--204",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60030-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600301",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction 129 \\
Review of General Principles 138 \\
Canonical U(3) WCG-Coefficients 161 \\
Further Canonical Methods 166 \\
Noncanonical Methods: The SU(3) SO(3) Example 187 \\
References 200",
}
@Article{Gauss:1992:AEG,
author = "J{\"u}rgen Gauss and Dieter Cremer",
title = "Analytical Energy Gradients in {M{\o}ller--Plesset}
Perturbation and Quadratic Configuration Interaction
Methods: Theory and Application",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "205--299",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60031-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600313",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction 206 \\
Comparison of M{\o}ller-Plesset and Quadratic CI
Electron Correlation Theories 212 \\
Energy Gradients 220 \\
Implementation of Analytical MPn and QCI Gradients 235
\\
Calculation of Molecular Properties at MPn and QCI
Using Analytical Gradients 244 \\
Concluding Remarks 285 \\
References 293",
}
@Article{Sannigrahi:1992:IMO,
author = "A. B. Sannigrahi",
title = "{{\em Ab Initio}} Molecular Orbital Calculations of
Bond Index and Valency",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "301--351",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60032-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600325",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction 302 \\
Definitions of Bond Index and Valency for Single
Determinant SCF Wavefunctions 307 \\
Definitions of Bond Index and Valency for Correlated
Wavefunctions 314 \\
Applications of the Concepts of Bond Index and Valency
316 \\
Summary and Conclusions 344 \\
References 346",
}
@Article{Anonymous:1992:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "353--363",
year = "1992",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:19:15 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "vii--vii",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60026-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860026X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "iv--iv",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60025-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600258",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:EBa,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "??--??",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60023-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600234",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1992:Pa,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "ix--x",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60027-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600271",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Smeyers:1992:IGT,
author = "Yves G. Smeyers",
title = "Introduction to Group Theory for Non-Rigid Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "1--77",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60100-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601008",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
tableofcontents = "Introduction 5 \\
The Non-Rigid Group Theories 7 \\
Non-Rigid Molecule Groups for Systems with One, Two,
and Three Degrees of Freedom 18 \\
Non-Rigid Molecule Groups for C$_{3v}$ Rotor Molecules
27 \\
Comparison between the Longuet-Higgins', Altmann's, and
Non-Rigid Groups 34 \\
Further Comparisons 40 \\
Local Non-Rigid Groups: The Local Hamiltonian Operator
44 \\
Local Non-Rigid Group for C$_{3v}$ Rotor Molecules 51
\\
Restricted and Local Non-Rigid Groups 54 \\
Applications 58 \\
Concluding Remarks 72 \\
Acknowledgments 73 \\
References 74",
}
@Article{Lowdin:1992:SSG,
author = "Per-Olov L{\"o}wdin and Istv{\'a}n Mayer",
title = "Some Studies of the General {Hartree--Fock} Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "79--114",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60101-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html;
https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860101X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "History of the General Hartree--Fock Method 79 \\
The General Hartree--Fock Equations and Separation of
Space and Spin and the MO-LCAO-approach 84 \\
Applications of the General Hartree--Fock Theory to
Some Atoms and the BH Molecule 94 \\
A Study of the Hessians in the Hartree--Fock Scheme 103
\\
Concluding Remarks 108 \\
References 111",
}
@Article{Carbo:1992:MCA,
author = "Ramon Carb{\'o} and Emili Besal{\'u}",
title = "Many Center {AO} Integral Evaluation Using Cartesian
Exponential Type Orbitals ({CETO}'{S})",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "115--237",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60102-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601021",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction: Brief Historical Background, General
Intentions, and Method 117 \\
Exponential Type Orbitals 123 \\
Practical Details on CETO Products 135 \\
Two Center Expression of a CETO Function Product 165
\\
Expansion of the Product of Two Exponential Functions
Centered at A and B 174 \\
Integrals over One-Electron Operators 190 \\
Integrals over Two-Electron Operators 207 \\
Conclusions and Prospects of Future 229 \\
Acknowledgments 231 \\
References 231",
}
@Article{El-Basil:1992:EMO,
author = "Sherif El-Basil and Milan Randi{\'c}",
title = "Equivalence of Mathematical Objects of Interest in
Chemistry and Physics",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "239--290",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60103-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601033",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Abstract 239 \\
Introduction 240 \\
Equivalent Alternative Models 252 \\
Applications 280 \\
Notes 287 \\
References 287",
}
@Article{Anonymous:1992:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "291--298",
year = "1992",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:22:06 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "vii--vii",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60098-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600982",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "iv--iv",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60097-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600970",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1992:EBb,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "??--??",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60095-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600957",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1992:Pb,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "ix--x",
year = "1992",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60099-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600994",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Bishop:1994:ANL,
author = "David M. Bishop",
title = "Aspects of Non-Linear Optical Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "1--45",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60017-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600179",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 3 \\
2. Definitions and Units 5 \\
3. Electric Fields 10 \\
4. Magnetic Fields 35 \\
5. Future Directions 40 \\
References 41",
}
@Article{Schmidt:1994:MIM,
author = "P. P. Schmidt",
title = "The Mechanics of Ionic Motion in Molecular Channels",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "47--139",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60018-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600180",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 49 \\
2. The Channel Model 52 \\
3. Classical Mechanical Harmonic Oscillator Analyses 59
\\
4. Free and Nearly Free Ions 65 \\
5. Tight Binding Analysis 72 \\
6. Estimates for Two or More Ions per Channel 104 \\
7. A Model of lon-Gating into Biological Conduction
Channels 107 \\
8. Summary 120 \\
9. Appendices 121 \\
References 136",
}
@Article{Gill:1994:MIG,
author = "Peter M. W. Gill",
title = "Molecular Integrals over {Gaussian} Basis Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "141--205",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60019-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600192",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Quantum Chemical Procedures 143 \\
2. Basis Functions 144 \\
3. A Survey of Gaussian Integral Algorithms 148 \\
4. The PRISM Algorithm 172 \\
5. Prospects for the Future 197 \\
References 199",
}
@Article{Forner:1994:SDT,
author = "Wolfgang F{\"o}rner",
title = "Soliton Dynamics in trans-Polyacetylene",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "207--252",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60020-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600209",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 208 \\
2. Ab initio Calculations on trans-Butadiene 210 \\
3. The Pariser Parr Pople Model 217 \\
4. Parametrization 223 \\
5. Static Properties 225 \\
6. Dynamics 231 \\
7. Conclusion 246 \\
References 247",
}
@Article{Carbo:1994:MQS,
author = "Ramon Carb{\'o} and Blanca Calabuig and Leonel Vera
and Emili Besal{\'u}",
title = "Molecular Quantum Similarity: Theoretical Framework,
Ordering Principles, and Visualization Techniques",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "253--313",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60021-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600210",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1994:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "315--320",
year = "1994",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:29:26 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1994:AE,
author = "Anonymous",
title = "Advisory Editors",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "??--??",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60012-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860012X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1994:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "vii--vii",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60015-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600155",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1994:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "iv--iv",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60014-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600143",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1994:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "ix--x",
year = "1994",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60016-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608600167",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lazzeretti:1995:RVS,
author = "P. Lazzeretti and M. Defranceschi and G. Berthier",
title = "Rototranslational and Virial Sum Rules for Geometrical
Derivatives of Second-Order Properties and Nuclear
Electric Hypershieldings",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "1--34",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60110-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601100",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
tableofcontents = "I. Introduction 2 \\
II. Force and Torque in a Molecule in the Presence of
External Fields 4 \\
III. Rototranslational Sum Rules for Geometrical
Derivatives of Electric Properties and the
Hellmann--Feynman Theorem 10 \\
IV. Electric Shielding and Hypershielding at the Nuclei
ii V. Generalization to Geometrical Derivatives of
Arbitrary Second-Order Properties 15 \\
VI. Force and Torque Theorems in the Presence of
Magnetic Field 25 \\
VII. Virial Sum Rules 28 \\
VIII. Conclusions 31 \\
References 32",
}
@Article{Deleuze:1995:SCS,
author = "Micha{\"e}l Deleuze and Joseph Delhalle and Barry T.
Pickup and Jean-Louis Calais",
title = "Size-Consistency and Size-Intensivity Aspects of
Many-Body {Green}'s-Function Calculations on Polymers:
Characterization of the Convergence of Direct Lattice
Self-Energy Summations",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "35--98",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60111-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601112",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 36 \\
2. Diagrammatic Derivation of the Many-Body Green's
Function (MBGF) and Many-Body Perturbation Theory
(MBPT) 41 \\
3. Basic CO-LCAO-SCF Equations for Stereoregular
Polymers 48 \\
4. Implications of the Linked Cluster Theorem for
Extended Systems 51 \\
5. Singular Bielectron Integrals on Crystalline
Orbitals 61 \\
6. Characterization of the Convergence of Self-Energy
Lattice Summations 68 \\
7. Conclusions 83 \\
Appendix 1: Properties of $\epsilon_n(k)$ and
$\phi_n(k,r)$ 87 \\
Appendix 2: Properties of Fourier Coefficients 88 \\
Appendix 3: Size-Consistency and Size-Extensivity of
the RPA Expansion of the Electric Polarizability 89 \\
References 92",
}
@Article{Shaik:1995:VBM,
author = "Sason Shaik and Philippe C. Hiberty",
title = "Valence Bond Mixing and Curve Crossing Diagrams in
Chemical Reactivity and Bonding",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "99--163",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60112-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601124",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 100 \\
2. The Valence Bond Language: An Effective VB Approach
101 \\
3. VB Diagrams for Chemical Reactions: Aufbau
Principles 116 \\
4. Closing Remarks 157 \\
5. References and Notes 158",
}
@Article{Luo:1995:RTC,
author = "Yi Luo and Hans {\AA}gren and Poul J{\o}rgensen and
Kurt V. Mikkelsen",
title = "Response Theory and Calculations of Molecular
Hyperpolarizabilities",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "165--237",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60113-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
note = "See editorial apology \cite{Editors:1996:A}.",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601136",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 168 \\
2. The Mechanism of Hyperpolarizabilities 171 \\
3. Response Functions in the MCSCF Approximation 177
\\
4. Solvent Induced Hyperpolarizabilities 189 \\
5. Hyperpolarizabilities of Small Molecules 196 \\
6. Hyperpolarizabilities of Charge Transfer Organic
Molecules 213 \\
7. Hyperpolarizabilities of Polyenes and Polyynes 226
\\
8. Summary 231 \\
References 233",
}
@Article{Raychev:1995:QGA,
author = "Peter Raychev",
title = "Quantum Groups: Application to Nuclear and Molecular
Spectroscopy",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "239--357",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60114-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601148",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 240 \\
2. Example of a Quantum Group and a Quantum Algebra 244
\\
3. $q$-Deformed Harmonic Oscillator and $q$-Deformed
Boson Operators 251 \\
4. The $q$-Deformed SU$_q$(2) Algebra and Its
Representations 272 \\
5. The Clebsch--Gordan Coefficients and Irreducible
Tensor Operators for SU$_q$(2) 295 \\
6. Application of Quantum Algebras to the Description
of the Nuclear and Molecular Spectra 314 \\
Appendix A 336 \\
References 349",
}
@Article{Anonymous:1995:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "359--367",
year = "1995",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:34:22 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1995:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "vii--vii",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60108-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601082",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1995:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "iv--iv",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60107-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601070",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1995:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "??--??",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60105-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601057",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1995:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "26",
pages = "ix--x",
year = "1995",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60109-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601094",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Matsen:1996:FDN,
author = "F. A. Matsen",
title = "Freeon Dynamics: a Novel Theory of Atoms and
Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "1--70",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60250-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602506",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
tableofcontents = "1. Introduction 4 \\
2. The Spin Paradigm 9 \\
3. The Polyenes 10 \\
4. The Heisenberg Exchange Hamiltonian 25 \\
5. Mean-Field Theories of the Second-Order,
Phase-Change 30 \\
6. The Freeon Theory of Ferromagnetism 32 \\
7. Superconductivity and Mean-Field Theory 35 \\
8. The Ising, Small-Bipolaron Theory of Cuprate
Superconductivity 39 \\
9. Critique of the Freeon Theory of Ferromagnetism 53
\\
10. Atomic Structure 54 \\
11. Nuclear Structure 60 \\
12. Summary and Conclusions 67 \\
13. Dedication and Acknowledgments 69 \\
References 70",
}
@Article{AAgren:1996:RTC,
author = "Hans {\AA}gren and Olav Vahtras and Boris Minaev",
title = "Response Theory and Calculations of Spin-Orbit
Coupling Phenomena in Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "71--162",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60251-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602518",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Abstract 71 \\
2. Introduction 74 \\
3. Theory 76 \\
4. Computation of Spin-Orbit Response Functions 86 \\
5. Miscellaneous Applications 91 \\
6. Selected Singlet-Triplet Transitions 104 \\
7. Phosphorescence of Aromatic Compounds 129 \\
8. The External Heavy Atom Effect on S-T Transitions
148 \\
9. Outlook 153 \\
References 155",
}
@Article{Mezey:1996:FGQ,
author = "Paul G. Mezey",
title = "Functional Groups in Quantum Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "163--222",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60252-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860252X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 165 \\
2. Molecular Fragments, Chemical Functional Groups 167
\\
3. The Density Domain Approach to Functional Groups and
Local Molecular Properties 178 \\
4. An Application of the MEDLA Method for the Direct
Computation of Electron Densities of Functional Groups
192 \\
5. Local Shape Analysis of Functional Groups 206 \\
6. Shape Similarity and Shape Complementarity Measures
of Functional Groups in Different Molecular
Environments 210 \\
7. Energy Relations for Functional Groups and Their
Interactions 214 \\
8. Summary 216 \\
9. Acknowledgments 217 \\
10. References 217",
}
@Article{Mishra:1996:CSA,
author = "Manoj K. Mishra and Milan N. Medikeri",
title = "Characterization of Shape and {Auger} Resonances Using
The Dilated One Electron Propagator Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "223--295",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60253-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602531",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 225 \\
2. The General Theoretical Framework 227 \\
3. Shape Resonances in Atom and Molecule Scattering 243
\\
4. The Auger Resonances 260 \\
5. The Orbital Picture of Resonances from Different
Decouplings of the Dilated Electron Propagator 266 \\
6. Conclusions and Future Directions 286 \\
Acknowledgments 288 \\
References 289",
}
@Article{Engels:1996:RDC,
author = "Bernd Engels and Leif A. Eriksson and Sten Lunell",
title = "Recent Developments in Configuration Interaction and
Density Functional Theory Calculations of Radical
Hyperfine Structure",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "297--369",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60254-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602543",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 298 \\
2. Configuration Interaction Methods 300 \\
3. Density Functional Methods 333 \\
4. Concluding Remarks 358 \\
Acknowledgments 359 \\
References 360",
}
@Article{Lowdin:1996:SPL,
author = "Per-Olov L{\"o}wdin",
title = "Some Properties of Linear Functionals and Adjoint
Operators",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "371--397",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60255-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602555",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "Introduction 372 \\
1. Some Properties of Linear Functionals 372 \\
2. Mappings of the Dual Space $A^d$ on the Original
Space $A$ 379 \\
3. Mapping of the Dual Space $A^d$ on Another Linear
Space 389 \\
4. Mapping of a Space $A = \{x\}$ on Another Space $B =
\{y\}$ 393 \\
References 397",
}
@Article{Anonymous:1996:I,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "399--407",
year = "1996",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:41:59 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1996:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "ix--ix",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60248-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602488",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1996:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "iv--iv",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60246-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602464",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1996:D,
author = "Anonymous",
title = "Dedication",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "viii--viii",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60247-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602476",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1996:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "??--??",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60244-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602440",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Editors:1996:A,
author = "{The Editors}",
title = "Apology",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "viii--viii",
year = "1996",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:41:59 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
note = "It has come to out attention that substantial portions
of the paper\par
{\small Yi Lao, Hans {\AA}gren, Poul J{\o}rgensen, and
Kurt V. Mikkelsen (1995).\\
Response theory and calculations of molecular
hyperpolarizabilities\\
{\em Adv. Quantum Chem.} {\bf 26}, 168--237.}\par
were taken nearly unaltered from\par
{\small Henne Hettema, Hans J{\o}rgen Aa. Jensen, Poul
J{\o}rgensen, and Jeppe Olsen (1992).\\
Quadratic response functions for a
multi-configurational self-consistent-field
wave-function.\\
{\em J. Chem. Phys.} {\bf 97}, 1174--1190.}\par
and republished without proper copyright permission.
The Editors regret this breach of courtesy and offer
their sincere apologies to the authors of the {\em
Journal of Chemical Physics\/} paper and to the {\em
American Institute of Physics\/} for any resulting
inconvenience or embarrassment.\par
[See \cite{Luo:1995:RTC}.]",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lowdin:1996:P,
author = "Per-Olov L{\"o}wdin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "27",
pages = "xi--xii",
year = "1996",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60249-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860249X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kobus:1997:DME,
author = "Jacek Kobus",
title = "Diatomic Molecules: Exact Solutions of {HF}
Equations",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "1--14",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60203-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602038",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 2 \\
2. FD HF Method Development 3 \\
3. The Calibration of Basis Sets 4 \\
4. Full CI with Numerical Orbitals 6 \\
5. One-Electron Diatomic States 7 \\
6. Future Developments 9 \\
7. Summary 10 \\
8. Acknowledgments 11 \\
References 11",
}
@Article{Li:1997:PTL,
author = "Xiangzhu Li and Josef Paldus",
title = "Perturbation Theory for Low-Spin Open-Shell States",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "15--32",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60204-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860204X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 16 \\
2. Basic Formalism 17 \\
3. M{\o}ller--Plesset UGA Based PT 19 \\
4. Epstein-Nesbet UGA Based PT 22 \\
5. Applications 24 \\
6. Conclusions 30 \\
7. Acknowledgments 30 \\
References 30",
}
@Article{Valdemoro:1997:CSE,
author = "C. Valdemoro and L. M. Tel and E. P{\'e}rez-Romero",
title = "The Contracted {Schr{\"o}dinger} Equation --- Some
Results",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "33--46",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60205-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602051",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 34 \\
2. Theoretical Outline 35 \\
3. RDM's Approximations 38 \\
4. Computational Details 42 \\
5. Results and General Discussion 43 \\
6. Acknowledgments 45 \\
References 45",
}
@Article{Wilson:1997:DGB,
author = "S. Wilson and D. Moncrieff",
title = "Distributed {Gaussian} Basis Sets: Some Recent Results
and Prospects",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "47--63",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60206-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602063",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 48 \\
2. Basis Sets for Atoms 49 \\
3. Distributed Gaussian Basis Sets 50 \\
4. Independent Particle Models 51 \\
5. Electron Correlation Effects 55 \\
6. Summary and Prospects 58 \\
7. Acknowledgments 59 \\
References 59",
}
@Article{Sutcliffe:1997:NMP,
author = "B. T. Sutcliffe",
title = "The Nuclear Motion Problem in Molecular Physics",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "65--80",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60207-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602075",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 66 \\
2. The Schr{\"o}dinger Equation for Bound Molecular
States 68 \\
3. Separating Electronic and Nuclear Motions 74 \\
4. The Relationship of Nuclear Motion to Electronic
Structure 76 \\
5. Conclusions 79 \\
References 79",
}
@Article{Muller-Plathe:1997:CQC,
author = "Florian M{\"u}ller-Plathe",
title = "Combining Quantum Chemistry and Molecular Simulation",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "81--87",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60208-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602087",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 82 \\
2. Hybrid Method 83 \\
3. The Conformations of Dimethoxy Ethane in Aqueous
Solution 84 \\
4. Prospects and Loose Ends 86 \\
References 87",
}
@Article{Coutinho:1997:SES,
author = "Kaline Coutinho and Sylvio Canuto",
title = "Solvent Effects from a Sequential {Monte-Carlo} ---
Quantum Mechanical Approach",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "89--105",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60209-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602099",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 90 \\
2. Monte Carlo Simulation 92 \\
3. Sequential Monte Carlo --- Quantum Mechanical
Analysis 95 \\
4. Summary 102 \\
5. Acknowledgments 103 \\
References 103",
}
@Article{Sabin:1997:EDS,
author = "John R. Sabin",
title = "Energy Deposition of Swift Alphas in Neon: An Electron
Nuclear Dynamics Study",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "107--118",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60210-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602105",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 108 \\
2. Theory 110 \\
3. Results 114 \\
4. Summary 117 \\
5. Acknowledgments 117 \\
References 117",
}
@Article{Moszynski:1997:TMS,
author = "Robert Moszynski and Tino G. A. Heijmen and Paul E. S.
Wormer and Ad van der Avoird",
title = "Theoretical Modeling of Spectra and Collisional
Processes of Weakly Interacting Complexes",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "119--140",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60211-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602117",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 120 \\
2. Ab Initio Potential Energy Surfaces 121 \\
3. Ab Initio Interaction-Induced Properties 123 \\
4. Applications 125 \\
5. Summary and Conclusions 138 \\
References 138",
}
@Article{Karelson:1997:QCT,
author = "Mati Karelson",
title = "Quantum Chemical Treatment of Molecules in Condensed
Disordered Media",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "141--157",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60212-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602129",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 142 \\
2. Aqueous Free Energies of Solvation of Organic
Compounds 145 \\
3. Tautomeric Equilibrium Constants 150 \\
4. Dipole Moments and Charge Distribution 152 \\
5. Conclusions 154 \\
References 154",
}
@Article{Bielinska-Waz:1997:DSM,
author = "Dorota Bieli{\'n}ska-W{\k{a}}{\.z} and Jacek
Karwowski",
title = "Determining the Shapes of Molecular Electronic Bands
from Their Intensity Distribution Moments",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "159--169",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60213-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602130",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 160 \\
2. General Theory 162 \\
3. One-Dimensional Problems 163 \\
4. Results 165 \\
5. Summary 168 \\
6. Acknowledgments 168 \\
References 168",
}
@Article{Korona:1997:CSA,
author = "Tatiana Korona and Robert Moszynski and Bogumi{\l}
Jeziorski",
title = "Convergence of Symmetry-Adapted Perturbation Theory
for the Interaction Between Helium Atoms and Between a
Hydrogen Molecule and a Helium Atom",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "171--188",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60214-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602142",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 172 \\
2. Method 173 \\
3. Computational Details 177 \\
4. Numerical Results and Discussion i 78 \\
References 186",
}
@Article{Klobukowski:1997:EAS,
author = "M. Klobukowski and G. H. F. Diercksen and J. M.
{Garc{\'\i}a de la Vega}",
title = "Electron Affinity of {SF$_6$}",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "189--203",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60215-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602154",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 190 \\
2. Calculations Using Standard Basis Sets 192 \\
3. Development of Extended Basis Sets 194 \\
4. Calculations with Optimized Basis Sets 197 \\
5. Summary 199 \\
6. Acknowledgments 200 \\
References 200",
}
@Article{Lavin:1997:ORR,
author = "C. Lav{\'\i}n and I. Martin",
title = "The Oxonium {Rydberg} Radical: Electronic
Transitions",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "205--218",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60216-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602166",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 206 \\
2. Computational Procedure 208 \\
3. Results and Analysis 211 \\
4. Concluding Remarks 216 \\
5. Acknowledgments 216 \\
References 217",
}
@Article{Batandjieva:1997:ISF,
author = "Borislava Batandjieva and Ingrid Miadokov{\'a} and
Ivan Cernu{\v{s}}{\'a}k",
title = "An {{\em ab initio}} study of four-membered rings.
Boranes {HBXYBH}; ({X}, $ {Y} $ = {C}, {N}, {O})",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "219--234",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60217-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602178",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 220 \\
2. Computational Details 221 \\
3. Results and Discussion 224 \\
4. Summary 232 \\
5. Acknowledgments 232 \\
References 232",
}
@Article{Janoschek:1997:SSM,
author = "Rudolf Janoschek",
title = "{SiN$_2$} and {SiN$_4$} Molecules: An ab Initio Study
of Molecular and Electronic Structure, Stability, and
{IR} Activity",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "235--245",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60218-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860218X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 236 \\
2. Computational Methods 237 \\
3. Computational Results 238 \\
4. Conclusions 243 \\
References 244",
}
@Article{Fowler:1997:SLR,
author = "P. W. Fowler and S. A. Peebles and A. C. Legon",
title = "A {Sternheimer}-Like Response Property of the Bromine
Molecule: Electric Field Dependence of the {Br} Field
Gradient",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "247--256",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60219-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602191",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 248 \\
2. Ab Initio Calculations on Br$_2$ 248 \\
3. Ab Initio Calculations on H$_3$N $\cdots$ Br$_2$ 251
\\
4. The Townes-Dailey Model 251 \\
5. An Empirical Value for the Response Tensor
$g_{zz,z}({\rm Br})$ 253 \\
References 255",
}
@Article{Barysz:1997:MPB,
author = "Maria Barysz and Miroslav Urban",
title = "Molecular Properties of Boron-Coinage Metal Dimers:
{BCu}, {BAg}, {BAu}",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "257--272",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60220-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602208",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 258 \\
2. Basis Sets and Computational Methods 259 \\
3. Results and Discussion 262 \\
4. Conclusions 269 \\
5. Acknowledgments 270 \\
References 270",
}
@Article{Kochanski:1997:DTW,
author = "E. Kochanski and R. Kelterbaum and S. Klein and M. M.
Rohmer and A. Rahmouni",
title = "Decades of Theoretical Work on Protonated Hydrates",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "273--291",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60221-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860221X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 274 \\
2. Historical Evolution of Theoretical Studies on PH
274 \\
3. Theoretical Treatments and Techniques 275 \\
4. The Results 280 \\
5. Conclusion 286 \\
References 286",
}
@Article{Ventura:1997:DFT,
author = "Oscar N. Ventura and Martina Kieninger and Kenneth
Irving",
title = "Density Functional Theory: a Useful Tool for the Study
of Free Radicals",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "293--309",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60222-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602221",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 294 \\
2. Geometrical Structure of Simple Radicals 297 \\
3. Thermodynamics 299 \\
4. Reactivity 301 \\
5. Conclusions 306 \\
6. Acknowledgments 306 \\
References 306",
}
@Article{Wybourne:1997:GHF,
author = "B. G. Wybourne",
title = "Guesses --- Hunches --- Formulae --- Discoveries",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "311--318",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60223-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602233",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 312 \\
2. Spinors and the Rotation Group 312 \\
3. Reduced Notation and the Symmetric Group 313 \\
4. Kronecker Products for Two-Row Shapes 314 \\
5. $n$-Noninteracting Particles in a Harmonic
Oscillator Potential 315 \\
6. Concluding Remarks 317 \\
7. Acknowledgments 317 \\
References 317",
}
@Article{Smith:1997:AAI,
author = "F. J. Smith and M. Sullivan and J. Collis and S.
Loughlin",
title = "Applying Artificial Intelligence in Physical
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "319--328",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60224-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602245",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 320 \\
2. Nature of Knowledge 321 \\
3. Related Work 323 \\
4. Object Oriented Knowledge Representation 323 \\
5. Manipulation of Data 325 \\
6. Example of AI Technique 325 \\
7. Application to Molecular Computations 326 \\
References 327",
}
@Article{Duch:1997:AIS,
author = "W{\l}odzis{\l}aw Duch",
title = "Artificial Intelligence Support for Computational
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "329--343",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60225-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602257",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 330 \\
2. What Can AI Offer? 332 \\
3. Feature Space Mapping 336 \\
4. Classification of Computational Chemistry Results
339 \\
5. Summary 342 \\
References 342",
}
@Article{Kilpatrick:1997:ADT,
author = "P. L. Kilpatrick and N. S. Scott",
title = "Abstract Data Types In The Construction Of
Knowledge-Based Quantum Chemistry Software",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "345--359",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60226-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602269",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 346 \\
2. Abstract Data Types and Production Rules 346 \\
3. An ADT and Its Associated Production Rule Set for a
Simple Configuration Interaction Expansion Problem 350
\\
4. Summary 358 \\
5. Acknowledgments 359 \\
References 359",
}
@Article{Anonymous:1997:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "361--370",
year = "1997",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:57:15 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "xii--xiv",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60199-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601999",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "iv--iv",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60198-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601987",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:CPc,
author = "Anonymous",
title = "Conference Participants",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "xvii--xviii",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60201-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602014",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Anonymous:1997:EBa,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "??--??",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60196-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601963",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Diercksen:1997:IR,
author = "Geerd H. F. Diercksen",
title = "Introductory Remarks",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "xix--xix",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60202-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602026",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Karwowski:1997:P,
author = "Jacek Karwowski and John R. Sabin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "28",
pages = "xv--xvi",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60200-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602002",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Rosen:1997:TTY,
author = "Arne Ros{\'e}n",
title = "Twenty to thirty years of {DV--X$ \alpha $}
calculations: a survey of accuracy and applications",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "1--47",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60262-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602622",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
}
@Article{Adachi:1997:ESC,
author = "Hirohiko Adachi",
title = "Electronic State Calculation of Transition Metal
Cluster",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "49--81",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60263-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602634",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Yukawa:1997:NCB,
author = "H. Yukawa and M. Morinaga",
title = "The Nature of the Chemical Bond in Hydrogen Storage
Compounds",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "83--108",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60264-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602646",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Fricke:1997:UDX,
author = "B. Fricke and W.-D. Sepp and T. Bastug and S. Varga
and K. Schulze and J. Anton and V. Pershina",
title = "Use of the {DV--X$ \alpha $}-Method in the Field of
Superheavy Atoms",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "109--121",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60265-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602658",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Volume table of contents erroneously omits V. Pershina
from author list.",
}
@Article{Sekine:1997:ESM,
author = "Rika Sekine and Hirohide Nakamatsu and Takeshi
Mukoyama and Jun Onoe and Masaru Hirata and Masayoshi
Kurihara and Hirohiko Adachi",
title = "Electronic Structures of Metal Carbides {TiC} and
{UC}: Similarity and Dissimilarity",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "123--136",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60266-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860266X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Gutsev:1997:NPW,
author = "Gennady L. Gutsev",
title = "Numerical Pseudopotentials within {DV--X$ \alpha $}
Framework",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "137--157",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60267-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602671",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Nagy:1997:DFT,
author = "{\'A}gnes Nagy",
title = "Density Functional Theory for Excited States",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "159--178",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60268-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602683",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Adachi:1997:TCM,
author = "Hirohiko Adachi",
title = "Theoretical Calculation of Molecular Photoelectron
Spectrum by the First-Principles {DV--X$ \alpha $}
Molecular Orbital Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "179--192",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60269-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602695",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kimura:1997:ESS,
author = "Hitoshi Kimura and Syunji Imanaga and Yoshinori
Hayafuji and Hirohiko Adachi",
title = "The Electronic Structure of Silicon Clusters",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "193--206",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60270-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602701",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Cserny:1997:SVB,
author = "I. Cserny",
title = "Studies of the Valence Band of Tetrahedral Oxyanions",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "207--232",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60271-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602713",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kowada:1997:AEC,
author = "Y. Kowada and D. E. Ellis",
title = "Application of the Embedded Cluster Method to the
Electronic State of Silicate Glasses",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "233--251",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60272-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602725",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Takahashi:1997:BST,
author = "Masao Takahashi and Gao-Chao Lai and Katsuhiro Ohta
and Fumikazu Kanamaru",
title = "Bond Strength and Thermal Stability of Transition
Metal Nitrides",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "253--268",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60273-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602737",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Fukushima:1997:ESI,
author = "Kimichika Fukushima and Hiroshi Endo",
title = "Electronic States of Impurities and Their Effect on
Material Properties",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "269--283",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60274-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602749",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Morishita:1997:ESO,
author = "Masao Morishita and Koichiro Koyama and Akinori
Hatamoto and Masahiko Morinaga and Hirohiko Adachi",
title = "Electronic States of Oxygen Ions of Molten Slags Used
for Iron and Steel Making",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "285--296",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60275-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602750",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Mukoyama:1997:XRE,
author = "Takeshi Mukoyama and Kazuo Taniguchi and Hirohiko
Adachi",
title = "{X}-Ray Emission in Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "297--328",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60276-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602762",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kawai:1997:DXC,
author = "Jun Kawai",
title = "{DV--X$ \alpha $} Calculation of {X}-Ray Emission
Spectra",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "329--355",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60277-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602774",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Yamashita:1997:XRA,
author = "Seiichi Yamashita and Manabu Fujiwara and Yuko Kato
and Toshio Yamaguchi and Hisanobu Wakita and Hirohiko
Adachi",
title = "{X}-Ray Absorption Near Edge Structure Study and
{DV--X$ \alpha $} Calculations on Some Square-planar
Copper({II}) Complexes with Macrocyclic Ligands",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "357--371",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60278-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602786",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hartmann:1997:SWD,
author = "Eberhard Hartmann and Christa Lauterbach",
title = "Scattered-Wave Description of Inner-Shell Processes in
Small Molecules and Clusters",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "373--387",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60279-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602798",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Uda:1997:ROR,
author = "M. Uda and T. Yamamoto and T. Takenaga",
title = "Resonant Orbital Rearrangement During {F} {$ 1 s $}
Ionization or Decay Process",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "389--419",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60280-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602804",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kovacs:1997:CTA,
author = "Zs. Kov{\'a}cs and L. K{\"o}v{\'e}r and H. Adachi",
title = "Charge Transfer in {Al--Ni} Alloys: a Spin-Selective
Study",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "421--431",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60281-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602816",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Paragi:1997:CEB,
author = "G. Paragi and I. K. Gy{\'e}m{\'a}nt and Zs. Varga",
title = "Core-electron binding energy shifts in aluminium",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "433--439",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60282-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602828",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Ogasawara:1997:ACH,
author = "Kazuyoshi Ogasawara and Isao Tanaka and Hirohiko
Adachi",
title = "Analysis of Core-Hole Effect in Cation {L$_{2,
3}$}-Edge of {MgO}, $ \alpha $-{Al$_2$O$_3$} and
{SiO$_2$} Based on {DV--X$ \alpha $} Cluster
Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "441--466",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60283-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860283X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Uda:1997:CR,
author = "M. Uda",
title = "Concluding Remarks",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "467--469",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60284-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602841",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "471--481",
year = "1997",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 17:57:15 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "xi--xiii",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60260-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602609",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "iv--iv",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60259-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602592",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1997:EBb,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "??--??",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60257-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602579",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kover:1997:F,
author = "L. K{\"o}v{\'e}r",
title = "Foreword",
journal = j-ADV-QUANTUM-CHEM,
volume = "29",
pages = "xv--xvi",
year = "1997",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60261-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608602610",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Nordling:1998:FDA,
author = "Carl Nordling",
title = "Four Decades of Atomic Physics: a Review of {Ingvar
Lindgren}'s Career Until Now",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "1--4",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60499-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604992",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
}
@Article{Ramsey:1998:SHC,
author = "Norman F. Ramsey",
title = "Spectroscopy with Highly Coherent Radiation",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "5--18",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60500-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605006",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Phillips:1998:AOL,
author = "William D. Phillips",
title = "Atoms in Optical Lattices: Cooling, Trapping and
Squeezing Atoms with Light",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "19--39",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60501-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605018",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Wineland:1998:CQS,
author = "D. J. Wineland and C. Monroe and D. M. Meekhof and B.
E. King and D. Leibfried and W. M. Itano and J. C.
Bergquist and D. Berkeland and J. J. Bollinger and J.
Miller",
title = "Coherent Quantum State Manipulation of Trapped Atomic
Ions",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "41--64",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60502-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860502X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hoffges:1998:RFS,
author = "J. T. H{\"o}ffges and H. W. Baldauf and T. Eichler and
S. R. Helmfrid and H. Walther",
title = "Resonance Fluorescence of a Single Ion",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "65--75",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60503-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605031",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Mohr:1998:QEF,
author = "Peter Mohr",
title = "Quantum Electrodynamics and the Fundamental
Constants",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "77--97",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60504-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605043",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hughes:1998:HPS,
author = "Vernon W. Hughes",
title = "High Precision Spectroscopy of Positronium and
Muonium",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "99--123",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60505-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605055",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Soff:1998:QES,
author = "Gerhard Soff and T. Beier and M. Greiner and H.
Persson and G. Plunien",
title = "Quantum Electrodynamics of Strong Fields: Status and
Perspectives",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "125--161",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60506-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605067",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Mahapatra:1998:SSM,
author = "Uttam Sinha Mahapatra and Barnali Datta and Barun
Bandyopadhyay and Debashis Mukherjee",
title = "State-Specific Multi-reference Coupled Cluster
Formulations: Two Paradigms",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "163--193",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60507-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605079",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Greiner:1998:CV,
author = "Walter Greiner",
title = "Correlations in the Vacuum",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "195--208",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60508-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605080",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Svanberg:1998:HPL,
author = "S. Svanberg",
title = "High-Power Lasers and Their Applications",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "209--233",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60509-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605092",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Rosen:1998:PTT,
author = "Arne Ros{\'e}n",
title = "A Periodic Table in Three Dimensions: a Sightseeing
Tour in the Nanometer World",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "235--272",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60510-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605109",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Fricke:1998:RDC,
author = "B. Fricke and J. Anton and K. Schulze and W.-D. Sepp
and P. K{\"u}rpick",
title = "Relativistic and Dynamic Contributions in Ion-Atom and
Ion-Solid Collisions",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "273--282",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60511-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605110",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Berzinsh:1998:ARL,
author = "U. Berzinsh and S. Svanberg",
title = "Atomic Radiative Lifetimes Measured by Pulsed Laser
Spectroscopy in the {UV\slash VUV} Spectral Region",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "283--299",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60512-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605122",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Zou:1998:TES,
author = "Yaming Zou and Tomas Brage and Indrek Martinson",
title = "A Theoretical and Experimental Study of the Quartet
System of $ {B} $ $ {I} $",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "301--310",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60513-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605134",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hanstorp:1998:TED,
author = "D. Hanstorp and G. Haeffler and A. E. Klinkm{\"u}ller
and U. Ljungblad and U. Berzinsh and I. Yu. Kiyan and
D. J. Pegg",
title = "Two Electron Dynamics in Photodetachment",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "311--334",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60514-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605146",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Persson:1998:CLS,
author = "J. R. Persson",
title = "Collinear Laser Spectroscopy on Radioactive Isotopes",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "335--342",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60515-8",
ISSN = "0065-3276",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605158",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Gustavsson:1998:FDH,
author = "Martin G. H. Gustavsson and Ann-Marie
M{\aa}rtensson-Pendrill",
title = "Four Decades of Hyperfine Anomalies",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "343--360",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60516-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860516X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Ekstrom:1998:SMN,
author = "Curt Ekstr{\"o}m",
title = "Spins and Moments of Nuclei Far from Stability
Determined by On-Line Atomic-Beam Techniques",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "361--378",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60517-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605171",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Persson:1998:RCP,
author = "Hans Persson and Sten Salomonson and Per Sunnergren",
title = "Regularization Corrections to the Partial-Wave
Renormalization Procedure",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "379--392",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60518-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605183",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Labzowsky:1998:RSC,
author = "L. N. Labzowsky and M. A. Tokman",
title = "The Reference State {Coulomb-Breit} {QED} Corrections
for the Few-Electron Highly Charged Ions",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "393--413",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60519-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605195",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Lowdin:1998:SAB,
author = "Per-Olov L{\"o}wdin",
title = "Some Aspects on the {Bloch--Lindgren} Equation and a
Comparison with the Partitioning Technique",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "415--432",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60520-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605201",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Sucher:1998:WFB,
author = "J. Sucher",
title = "What Is the Force Between Electrons?",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "433--443",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60521-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605213",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Pendrill:1998:APL,
author = "L. R. Pendrill and L. Robertsson",
title = "Atomic Physics and the Laser Metrology of Time and
Length",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "445--468",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60522-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605225",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Rubinsztein-Dunlop:1998:OTA,
author = "H. Rubinsztein-Dunlop and T. A. Nieminen and M. E. J.
Friese and N. R. Heckenberg",
title = "Optical Trapping of Absorbing Particles",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "469--492",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60523-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605237",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1998:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "493--506",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 18:49:21 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "ix--xii",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60497-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604979",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "iv--iv",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60496-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604967",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:EBb,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "??--??",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60494-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604943",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Hanstorp:1998:P,
author = "Dag Hanstorp and Hans Persson",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "30",
pages = "xiii--xiii",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60498-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604980",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Sutcliffe:1998:QSC,
author = "B. T. Sutcliffe",
title = "Quantum Systems in Chemistry and Physics: Some Hopes
and Fears",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "1--13",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60180-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860180X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{McWeeny:1998:SQS,
author = "Roy McWeeny",
title = "Separability of Quantum Systems: a Density Matrix
Approach",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "15--35",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60181-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601811",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Valdemoro:1998:FOC,
author = "C. Valdemoro and M. P. de Lara-Castells and E.
{P{\'e}rez-Romero} and L. M. Tel",
title = "The first order contracted density equations:
correlation effects",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "37--52",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60182-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601823",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Delchev:1998:CCA,
author = "Ya. I. Delchev and A. I. Kuleff and Jean Maruani and
R. L. Pavlov",
title = "A Consistent Calculation of Atomic Energy Shell
Corrections: {Strutinsky}'s Method in the
{Hartree--Fock--Roothaan} Scheme",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "53--73",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60183-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601835",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Masik:1998:MBW,
author = "J. M{\'a}{\v{s}}ik and I. Huba{\v{c}}",
title = "Multireference {Brillouin--Wigner} Coupled-Cluster
Theory: Single-Root Approach",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "75--104",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60184-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601847",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{VanMourik:1998:EBS,
author = "Tanja {Van Mourik} and Angela K. Wilson and Kirk A.
Peterson and David E. Woon and Thom H. {Dunning, Jr.}",
title = "The Effect of Basis Set Superposition Error ({BSSE})
on the Convergence of Molecular Properties Calculated
with the Correlation Consistent Basis Sets",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "105--135",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60185-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601859",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
xxauthor = "T. van Mourik and A. K. Wilson and K. A. Peterson and
D. E. Woon and T. H. {Dunning, Jr.}",
}
@Article{Kaplan:1998:REC,
author = "I. G. Kaplan",
title = "Role of Electron Correlation in Nonadditive Forces and
{{\em ab initio}} Model Potentials for Small Metal
Clusters",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "137--156",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60186-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601860",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Moncrieff:1998:DGB,
author = "D. Moncrieff and S. Wilson",
title = "Distributed {Gaussian} Basis Sets in Correlation
Energy Studies: The Second Order Correlation Energy for
the Ground State of the Hydrogen Molecule",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "157--172",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60187-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601872",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Rychlewski:1998:ECF,
author = "Jacek Rychlewski",
title = "Explicitly Correlated Functions in Molecular Quantum
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "173--199",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60188-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601884",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Avery:1998:MES,
author = "John Avery",
title = "Many-Electron {Sturmians} as an Alternative to the
{SCF--CI} Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "201--229",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60189-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601896",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kozmutza:1998:SWI,
author = "Cornelia Kozmutza and Ern{\H{o}} Tfirst",
title = "A Study of Weakly Interacting Systems in Localized
Representation, Including the Many-Body Effect",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "231--250",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60190-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601902",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Yes, second author is ``Tfirst''.",
}
@Article{Gianinetti:1998:ESM,
author = "E. Gianinetti and I. Vandoni and A. Famulari and M.
Raimondi",
title = "Extension of the {SCF--MI} Method to the Case of {$K$}
Fragments, one of which is an Open-Shell System",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "251--266",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60191-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601914",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Thorsteinsson:1998:PCP,
author = "Thorstein Thorsteinsson and Sten Rettrup",
title = "Parallelization of the {CI} Program {PEDICI}",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "267--282",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60192-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601926",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Shalabi:1998:CMB,
author = "A. S. Shalabi and S. Wilson",
title = "On the Convergence of the Many-Body Perturbation
Theory Second-Order Energy Component for Negative Ions
Using Systematically Constructed Basis Sets of
Primitive {Gaussian}-Type Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "283--311",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60193-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601938",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kaldor:1998:HAC,
author = "Uzi Kaldor and Ephraim Eliav",
title = "High-Accuracy Calculations for Heavy and Super-Heavy
Elements",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "313--336",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60194-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860194X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1998:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "337--345",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 18:56:53 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:AE,
author = "Anonymous",
title = "Advisory Editors",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "??--??",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60173-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601732",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CVa,
author = "Anonymous",
title = "Contributors Volume 31",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "xi--xiii",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60176-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601768",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
xxpages = "vii--viii",
}
@Article{Anonymous:1998:CVb,
author = "Anonymous",
title = "Contents Volume 31",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "ix--x",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 18:56:53 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CVc,
author = "Anonymous",
title = "Contributors Volume 32",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "xi--xiii",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60177-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860177X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "The volume is 31, but the contributor list is for
volume 32.",
xxpages = "vii--viii",
}
@Article{Anonymous:1998:WPa,
author = "Anonymous",
title = "Workshop Participants",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "xvii--xix",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60179-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601793",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Wilson:1998:Pa,
author = "S. Wilson",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "31",
pages = "xv--xvi",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60178-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608601781",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Quiney:1998:IRQ,
author = "H. M. Quiney and H. Skaane and I. P. Grant",
title = "Ab Initio Relativistic Quantum Chemistry: Four
Components Good, Two Components Bad!",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "1--49",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60405-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604050",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Cooper:1998:MVR,
author = "David L. Cooper and Thorstein Thorsteinsson and Joseph
Gerratt",
title = "Modern {VB} Representations of {CASSCF} Wave Functions
and the Fully Variational Optimization of Modern {VB}
Wave Functions Using the {CASVB} Strategy",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "51--67",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60406-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604062",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Kalemos:1998:ESS,
author = "Apostolos Kalemos and Aristides Mavridis",
title = "On the Electronic Structure of {ScB$^+$}: Ground and
Low-Lying Excited States",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "69--91",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60407-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604074",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Szarecka:1998:EBS,
author = "A. Szarecka and G. Day and P. J. Grout and S. Wilson",
title = "On the Effects of Basis Set Truncation and Electron
Correlation in Conformers of 2-Hydroxy-acetamide",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "93--107",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60408-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604086",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hoffmann:1998:GPC,
author = "Marcin Hoffmann and Agnieszka Szarecka and Jacek
Rychlewski",
title = "Gas-Phase Conformational Analysis of
({R},{R})-Tar\-tar\-ic Acid, Its Diamide,
{N},{N},{N}',{N}'-Tetra\-meth\-yl\-di\-amide, and Model
Compounds",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "109--125",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60409-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604098",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Petrongolo:1998:RTD,
author = "Carlo Petrongolo",
title = "Recent Theoretical Developments in
Conical-Intersection Effects in Triatomic Spectra",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "127--144",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60410-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604104",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Smeyers:1998:IDB,
author = "Y. G. Smeyers and M. L. Senent and M. Villa",
title = "{{\em Ab initio}} Determination of Band Structures of
Vibrational Spectra of Nonrigid Molecules: Applications
to Methylamine and Dimethylamine",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "145--166",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60411-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604116",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Woolley:1998:GIM,
author = "R. G. Woolley",
title = "Gauge Invariance and Multipole Moments",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "167--180",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60412-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604128",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Martin:1998:VET,
author = "I. Martin and C. Lav{\'\i}n and Y. P{\'e}rez-Delgado
and J. Karwowski and G. H. F. Diercksen",
title = "Vertical Electron Transitions in {Rydberg} Radicals",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "181--196",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60413-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860413X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Veniard:1998:TDQ,
author = "V. V{\'e}niard and R. Ta{\"\i}eb and A. Maquet",
title = "Time-Dependent Quantum Treatment of Two-Colour
Multiphoton Ionization Using a Strong Laser Pulse and
High-Order Harmonic Radiation",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "197--205",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60414-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604141",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Bylicki:1998:MIC,
author = "Miroslaw Bylicki",
title = "Methods Involving Complex Coordinates Applied to
Atoms",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "207--226",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60415-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604153",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Amovilli:1998:RAD,
author = "Claudio Amovilli and Vincenzo Barone and Roberto Cammi
and Eric Canc{\`e}s and Maurizio Cossi and Benedetta
Mennucci and Christian S. Pomelli and Jacopo Tomasi",
title = "Recent Advances in the Description of Solvent Effects
with the Polarizable Continuum Model",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "227--261",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60416-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604165",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Raimondi:1998:NIV,
author = "M. Raimondi and A. Famulari and E. Gianinetti and M.
Sironi and R. Specchio and I. Vandoni",
title = "New ab Initio {VB} Interaction Potential for Molecular
Dynamics Simulation of Liquid Water",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "263--284",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60417-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604177",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Keith:1998:SSE,
author = "G. J. A. Keith and P. J. Grout and S. Wilson",
title = "Systematic Sequences of Even-Tempered {Gaussian}
Primitives for Diatomic Molecules in Solution: a
Preliminary Study Using Continuum Solvation Models",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "285--313",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60418-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604189",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Linderberg:1998:BTS,
author = "Jan Linderberg",
title = "Beyond the Transition State Treatment",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "315--330",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60419-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604190",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1998:Ic,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "331--338",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 19:01:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CPc,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "iv--iv",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60401-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604013",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CVd,
author = "Anonymous",
title = "Contents Volume 31",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "xi--xii",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 19:01:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CVe,
author = "Anonymous",
title = "Contributors Volume 32",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "vii--ix",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60402-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604025",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Anonymous:1998:EBc,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "??--??",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60399-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608603998",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:WPb,
author = "Anonymous",
title = "Workshop Participants",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "xvii--xix",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60404-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604049",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Wilson:1998:Pb,
author = "S. Wilson",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "32",
pages = "xv--xvi",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60403-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604037",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Perdew:1998:WDG,
author = "John P. Perdew and Matthias Ernzerhof and Ales Zupan
and Kieron Burke",
title = "Why Density-Gradient Corrections Improve Atomization
Energies and Barrier Heights",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "1--9",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60426-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604268",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Energy Functionals and Chemical Energetics 1 \\
2. Qualitative Explanations for Functional Performance
3 \\
3. Density Parameters and Their Averages 3 \\
4. Quantitative Explanation of Functional Performance 6
\\
References 8",
}
@Article{Ivanov:1998:SOR,
author = "Stanislav Ivanov and Mel Levy",
title = "Second-Order Relations Involving Correlation Energy
and Its Functional Derivative",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "11--29",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60427-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860427X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 12 \\
2. Definitions 14 \\
3. Different Correlation Energy Functionals 17 \\
4. Identification of $\lim_{\lambda \rightarrow \infty}
E^{QC}^C[n^{HF}_\lambda]$ 19 \\
5. Numerical Results 20 \\
6. Relationships Involving the High-Density Limit of
the Correlation Potential 22 \\
7. Closing Remarks 26 \\
References 27",
}
@Article{Kreibich:1998:APO,
author = "T. Kreibich and S. Kurth and T. Grabo and E. K. U.
Gross",
title = "Asymptotic Properties of the Optimized Effective
Potential",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "31--48",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60428-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604281",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 31 \\
2. The OEP Method 32 \\
3. Approximation of Krieger, Li, and Iafrate 44 \\
References 47",
}
@Article{Ludena:1998:RDL,
author = "E. V. Lude{\~n}a and R. L{\'o}pez-Boada and V.
Karasiev and R. Pino and E. Valderrama and J. Maldonado
and R. Colle and J. Hinze",
title = "Recent Developments in the Local-Scaling
Transformation Version of Density Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "49--70",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60429-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604293",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 49 \\
2. Kinetic and Exchange Energy for Atoms in LS-DFT 50
\\
3. Electronic Correlation in LS-DFT 60 \\
4. Discussion 66 \\
References 68",
}
@Article{Nesbet:1998:SCP,
author = "R. K. Nesbet",
title = "In Search of the Correlation Potential",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "71--83",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60430-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860430X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 72 \\
2. Reference-State Density Functional Theory 73 \\
3. Local Response Model 77 \\
4. The Bound-Free Correlation Potential 79 \\
5. Conclusions 80 \\
References 82",
}
@Article{Gonis:1998:PPC,
author = "A. Gonis and T. C. Schulthess and P. E. A. Turchi and
J. van Ek",
title = "The $n$-Particle Picture and the Calculation of the
Electronic Structure of Atoms, Molecules, and Solids",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "85--104",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60431-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604311",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 85 \\
2. Basic Notions 88 \\
3. Generalization of the Hartree--Fock Approximation 94
\\
4. Generalization of DFT 98 \\
5. Discussion 102 \\
References 103",
}
@Article{Lembarki:1998:GCE,
author = "A. Lembarki and H. Razafinjanahary and H. Chermette
and F. Rogemond",
title = "Gradient-Corrected Exchange Potential Functional with
the Correct Asymptotic Behaviour",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "105--130",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60432-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604323",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 106 \\
2. Towards a Hierarchy in the Conditions Fulfilled by
the Functionals 109 \\
3. Importance of the Asymptotic Behaviour for the
Potential 113 \\
4. Calculation Details 115 \\
5. Results and Discussion 116 \\
6. Concluding Remarks 122 \\
References 125",
xxauthor = "H. Chermette and A. Lembarki and H. Razafinjanahary
and F. Rogemond",
}
@Article{Percus:1998:AFR,
author = "J. K. Percus",
title = "Auxiliary Field Representation of Fermion Kinetic
Energy Density Functional",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "131--150",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60433-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604335",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 131 \\
2. Background 132 \\
3. Free Fermions, General 135 \\
4. Extended Generating Functionals 138 \\
5. $\hat{F}\{n_\nu\}$ in One Dimension 140 \\
6. Semi-classical Viewpoint 142 \\
7. Explicit Functionals 145 \\
8. Prospects 148 \\
References 150",
}
@Article{Kleinman:1998:UEK,
author = "Leonard Kleinman and D. M. Bylander",
title = "Using the Exact {Kohn--Sham} Exchange Energy Density
Functional and Potential to Study Errors Introduced by
Approximate Correlation Functionals",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "151--165",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60434-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604347",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 152 \\
2. KLI Method and Atomic Energies 153 \\
3. Gradient Corrections in Crystals 157 \\
4. Conclusions 162 \\
References 164",
}
@Article{Dunlap:1998:QCM,
author = "Brett I. Dunlap and Robert W. Warren",
title = "Quantum Chemical Molecular Dynamics",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "167--187",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60435-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604359",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 167 \\
2. Forces and Fractional Occupation Numbers 169 \\
3. Collinear Ozone Collisions 172 \\
4. Collinear (NO)$_{12}$ Collisions 178 \\
5. Halide Photodissociation 181 \\
6. Conclusions 184 \\
References 185",
}
@Article{Nekovee:1998:QMC,
author = "Maziar Nekovee and W. M. C. Foulkes and A. J.
Williamson and G. Rajagopal and R. J. Needs",
title = "A Quantum {Monte Carlo} Approach to the Adiabatic
connection Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "189--207",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60436-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604360",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 190 \\
2. The Adiabatic Connection 191 \\
3. Quantum Monte Carlo Realization 194 \\
4. Cosine-Wave Jellium 196 \\
5. Results and Discussion 199 \\
References 206",
}
@Article{Schmid:1998:FPL,
author = "R. N. Schmid and E. Engel and R. M. Dreizler and P.
Blaha and K. Schwarz",
title = "Full Potential Linearized-{Augmented-Plane-Wave}
Calculations for $ 5 d $ Transition Metals Using the
Relativistic Generalized Gradient Approximation",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "209--223",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60437-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604372",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction and Summary of Results 209 \\
2. Theoretical Background 211 \\
3. Computational Details 214 \\
4. Results 215 \\
References 220",
}
@Article{Gonze:1998:IFC,
author = "Xavier Gonze",
title = "Interatomic Force Constants in Periodic Solids from
Density Functional Perturbation Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "225--239",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60438-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604384",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 225 \\
2. Formalism 226 \\
3. Interatomic Force Constants in Ionic and Covalent
Solids 231 \\
References 237",
}
@Article{Sahni:1998:RDE,
author = "Viraht Sahni and Alexander Solomatin",
title = "Recent Developments in the Electronic Structure of
Metal Surfaces",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "241--271",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60439-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604396",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 242 \\
2. Physical Interpretation of Kohn--Sham Theory 243 \\
3. Asymptotic Structure in Vacuum Region 250 \\
4. Structure of the Pauli and Correlation-Kinetic
Components of Kohn--Sham Exchange Potential 257 \\
5. Construction of Approximate Kohn--Sham Exchange
Energy Functional and Derivative with Exact Asymptotic
Structure 264 \\
6. Concluding Remarks 268 \\
References 269",
}
@Article{Mineva:1998:DFO,
author = "T. Mineva and N. Neshev and N. Russo and E. Sicilia
and M. Toscano",
title = "Density Functional Orbital Reactivity Indices:
Fundamentals and Applications",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "273--292",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60440-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604402",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 274 \\
2. Method 274 \\
3. Computational Details 281 \\
4. Results and Discussion 282 \\
5. Conclusions 288 \\
References 288",
}
@Article{Politzer:1998:DFC,
author = "Peter Politzer and Pat Lane",
title = "Density Functional Calculations of Reaction
Energetics: Application to Alkyl Azide Decomposition",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "293--302",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60441-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604414",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "Table of contents pages numbers are incorrect!",
tableofcontents = "1. Introduction 293 \\
2. Density Functional Calculations of Energies and
Enthalpies of Reaction 295 \\
3. An Application: Organic Azide Decomposition 295 \\
4. Summary 300 \\
References 301",
}
@Article{Geerlings:1998:DFT,
author = "P. Geerlings and F. {De Proft} and W. Langenaeker",
title = "Density Functional Theory: a Source of Chemical
Concepts and a Cost-Effective Methodology for Their
Calculation",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "303--328",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60442-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604426",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "Table of contents pages numbers are incorrect!",
tableofcontents = "1. Introduction 306 \\
2. Calculational vs. Conceptual DFT 305 \\
3. Calculation of DFT-Based Quantities:
Electronegativity and Hardness 310 \\
4. Rationalizing Chemical Interactions within the HSAB
Principle 317 \\
5. Conclusions 324 \\
References 325",
}
@Article{Molina:1998:PMP,
author = "L. M. Molina and M. J. L{\'o}pez and A. Rubio and L.
C. Balb{\'a}s and J. A. Alonso",
title = "Pure and Mixed {Pb} Clusters of Interest for Liquid
Ionic Alloys",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "329--348",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60443-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604438",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "Table of contents pages numbers are incorrect!",
tableofcontents = "1. Introduction 3329 \\
2. Pb$_n$ Clusters: Computational Details 330 \\
3. Pb$_n$ Clusters: Results 331 \\
4. Mixed Alkali--Pb Clusters 339 \\
5. Study of Na$_6$Pb Using the GGA 344 \\
6. Summary 346 \\
References 346",
}
@Article{Broclawik:1998:DFT,
author = "Ewa Broc{\l}awik",
title = "Density Functional Theory in Catalysis: Activation and
Reactivity of a Hydrocarbon Molecule on a Metallic
Active Site",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "349--367",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60444-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Wed Dec 27 05:19:38 MST 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "Table of contents pages numbers are incorrect!",
tableofcontents = "1. Introduction 349 \\
2. Methodological Remarks 350 \\
3. Catalytic Issues 351 \\
4. DFT Description of the Interaction of a Methane
Molecule with Active Sites 354 \\
5. Discussion and Conclusions 363 \\
References 366",
}
@Article{Broctawik:1998:DFT,
author = "Ewa Broctawik",
title = "Density Functional Theory in Catalysis: Activation and
Reactivity of a Hydrocarbon Molecule on a Metallic
Active site",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "349--367",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60444-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860444X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Sanders:1998:RDH,
author = "Frank C. Sanders",
title = "Recent Developments in High-precision Computational
Methods for Simple Atomic and Molecular Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "369--387",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60445-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604451",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
remark = "Table of contents pages numbers are incorrect!",
tableofcontents = "1. Introduction 369 \\
2. Variational Methods 370 \\
3. Wave Functions 372 \\
4. Helium 373 \\
5. Lithium 377 \\
6. Beryllium and Onward 380 \\
7. Simple Molecules 383 \\
8. Summary 384 \\
References 385",
}
@Article{Anonymous:1998:Id,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "389--398",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 19:08:12 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:Cc,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "xi--xiv",
year = "1998",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 19:08:12 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Anonymous:1998:CPd,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "iv--iv",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60423-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
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acknowledgement = ack-nhfb,
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fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:CVf,
author = "Anonymous",
title = "Contributors Volum 33",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "xi--xiv",
year = "1998",
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bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
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acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1998:EBd,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "??--??",
year = "1998",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604219",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Seminario:1998:P,
author = "Jorge M. Seminario",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "33",
pages = "xv--xviii",
year = "1998",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60425-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604256",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Craig:1999:JGC,
author = "David Craig",
title = "A Journey with Good Companions. Fifty years of Quantum
Chemistry",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "1--50",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60530-4",
ISSN = "0065-3276",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605304",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
}
@Article{Ellis:1999:DVM,
author = "D. E. Ellis and Diana Guenzburger",
title = "The Discrete Variational Method in Density-Functional
Theory and Its Applications to Large Molecules and
Solid-State Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "51--141",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60531-6",
ISSN = "0065-3276",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605316",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Sherrill:1999:CIM,
author = "C. David Sherrill and Henry F. {Schaefer III}",
title = "The Configuration Interaction Method: Advances in
Highly Correlated Approaches",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "143--269",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60532-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605328",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Bernholdt:1999:CAM,
author = "David E. Bernholdt and Rodney J. Bartlett",
title = "A Critical Assessment of Multireference-Fock Space
{CCSD} and Perturbative Third-Order Triples
Approximations for Photoelectron Spectra and
Quasidegenerate Potential Energy Surfaces",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "271--293",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60533-X",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860533X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Piecuch:1999:ENC,
author = "Piotr Piecuch and Rodney J. Bartlett",
title = "{EOMXCC}: a New Coupled-Cluster Method for Electronic
Excited States",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "295--380",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60534-1",
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bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605341",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1999:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "381--388",
year = "1999",
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bibdate = "Fri Dec 29 19:25:16 2000",
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}
@Article{Anonymous:1999:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "vii--vii",
year = "1999",
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acknowledgement = ack-nhfb,
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fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "iv--iv",
year = "1999",
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ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:EBa,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "??--??",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60525-0",
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bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
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acknowledgement = ack-nhfb,
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fjournal = "Advances in Quantum Chemistry",
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}
@Article{Anonymous:1999:P,
author = "Anonymous",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "34",
pages = "ix--x",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60529-8",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327608605298",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Linderberg:1999:YOS,
author = "Jan Linderberg",
title = "{Yngve {\"O}hrn}, Scientist, Leader, and Friend",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "1--19",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60452-9",
ISSN = "0065-3276",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604529",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
keywords = "Quantum chemistry",
}
@Article{Deumens:1999:TQM,
author = "Erik Deumens",
title = "Teaching Quantum Mechanics",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "21--31",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60453-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604530",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Ortiz:1999:TEO,
author = "J. V. Ortiz",
title = "Toward an Exact One-Electron Picture of Chemical
Bonding",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "33--52",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60454-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604542",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Longo:1999:SDP,
author = "Ricardo L. Longo",
title = "Spin Density Properties from the Electron Propagator:
Hyperfine and Nuclear Spin-Spin Couplings",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "53--76",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60455-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604554",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Deleuze:1999:NCT,
author = "M. S. Deleuze and L. S. Cederbaum",
title = "The New Challenges of the Theory of Ionization for
Polymers and Solids",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "77--94",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60456-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604566",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Champagne:1999:TCP,
author = "Beno{\^\i}t Champagne and David H. Mosley and Joseph
G. Fripiat and Jean-Marie Andr{\'E}",
title = "Towards the Calculations of Polarizabilities of
Stereoregular Polymers",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "95--110",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60457-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604578",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Hattig:1999:DCS,
author = "Christof H{\"a}ttig and Poul J{\o}rgensen",
title = "Dispersion Coefficients for Second
Hyperpolarizabilities Using Coupled-Cluster Cubic
Response Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "111--148",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60458-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860458X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Sekino:1999:EPC,
author = "Hideo Sekino and Rodney J. Bartlett",
title = "On the Extensivity Problem in Coupled-Cluster Property
Evaluation",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "149--173",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60459-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604591",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Cabrera-Trujillo:1999:BSR,
author = "R. Cabrera-Trujillo and John R. Sabin and J.
Oddershede and Stephan P. A. Sauer",
title = "The {Bethe} Sum Rule and Basis Set Selection in the
Calculation of Generalized Oscillator Strengths",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "175--192",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60460-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604608",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Jensen:1999:MMS,
author = "Morten {\O}stergaard Jensen and Aage E. Hansen",
title = "The Molecular Magnetic Shielding Field: Response Graph
Illustrations of the Benzene Field",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "193--215",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60461-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860461X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Weiner:1999:TDV,
author = "B. Weiner and S. B. Trickey",
title = "Time-Dependent Variational Principle in Density
Functional Theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "217--247",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60462-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604621",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Krause:1999:QCS,
author = "Jeffrey L. Krause",
title = "Quantum Control in Semiconductor Heterostructures",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "249--260",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60463-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604633",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Mishra:1999:SPC,
author = "Vandana K. Mishra and Manoj K. Mishra",
title = "Selective Photodynamic Control of Chemical Reactions:
a {Rayleigh--Ritz} Variational Approach",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "261--281",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60464-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604645",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Yes, the first author is ``Vandana K.'', NOT ``K.
Vandana''.",
}
@Article{Simons:1999:SCP,
author = "Jack Simons",
title = "Semi-Classical Pictures of Non-Adiabatic Induced
Electron Ejection in Molecular Anions",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "283--316",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60465-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604657",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Micha:1999:DMT,
author = "David A. Micha",
title = "Density Matrix Treatment of Electronic Rearrangement",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "317--337",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60466-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604669",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Lunell:1999:TES,
author = "S. Lunell and J. W. Gauld and R. M. Kadam and Y.
Itagaki and A. Lund",
title = "Theoretical and Experimental Studies of the Benzene
Radical Cation: Effects of Selective Deuteration",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "339--355",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60467-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604670",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Cory:1999:TSF,
author = "Marshall G. Cory and Krassimir K. Stavrev and Michael
C. Zerner",
title = "A Theoretical Study of the {(Fe$_2$ ($ \mu -
S_2$)(P(o-C$_6$H$_4$S)$_3$)$_2$)$^{2-}$} Electronic
Spectrum",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "357--369",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60468-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604682",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
}
@Article{Anonymous:1999:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "371--380",
year = "1999",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Dec 29 19:25:16 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "vii--viii",
year = "1999",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Sat Dec 30 06:02:17 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:Cc,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "vii--viii",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60450-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604505",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "iv--iv",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60449-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604499",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:EBb,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "??--??",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60447-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604475",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kurtz:1999:P,
author = "H. A. Kurtz and J. V. Ortiz and J. R. Sabin",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "35",
pages = "ix--x",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60451-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604517",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Barbier:1999:HCH,
author = "C. Barbier and Gaston Berthier",
title = "Half a Century of Hybridization",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "1--25",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60476-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604761",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction: A Perennial Concept 2 \\
2. Theoretical Determination Methods of Hybrid Orbitals
5 \\
3. Conclusion: A Multiple-Purpose Instrument 17 \\
References 21",
}
@Article{Fliszar:1999:CVE,
author = "S{\'a}ndor Flisz{\'a}r and Edouard C. Vauthier and
Vincenzo Barone",
title = "Core and Valence Electrons in Atom-by-Atom
Descriptions of Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "27--44",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60477-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604773",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 28 \\
2. Working Formulas 30 \\
3. Results 31 \\
4. Conclusions and Prospects 39 \\
Glossary 42 \\
References 43",
}
@Article{Adamo:1999:CDF,
author = "Carlo Adamo and Andrea di Matteo and Vincenzo Barone",
title = "From Classical Density Functionals to Adiabatic
Connection Methods. the State of the Art",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "45--75",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60478-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604785",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 46 \\
2. Theoretical Background 47 \\
3. Applications 59 \\
4. Conclusion 71 \\
References 72",
}
@Article{Liu:1999:EED,
author = "Shubin Liu and Frank {De Proft} and {\'A}gnes Nagy and
Robert G. Parr",
title = "Exchange-Energy Density Functionals as Linear
Combinations of Homogeneous Functionals of Density",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "77--91",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60479-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604797",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Accent on third author family name is missing in
published book; it is present in \cite{Nagy:1997:DFT},
however.",
tableofcontents = "1. Introduction 78 \\
2. Theory: Exchange-Energy Density Functional 79 \\
3. Computational Methods 82 \\
4. Results and Discussion 83 \\
5. Summary 90 \\
References 90",
}
@Article{Marino:1999:DFC,
author = "T. Marino and N. Russo and E. Sicilia and M. Toscano
and T. Mineva",
title = "Density Functional Computations and Mass Spectrometric
Measurements. Can This Coupling Enlarge the Knowledge
of Gas-Phase Chemistry?",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "93--120",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60480-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604803",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 94 \\
2. Theoretical Background 94 \\
3. Results and Discussion 100 \\
4. Conclusions 116 \\
References 116",
}
@Article{Baraldi:1999:RDC,
author = "I. Baraldi and Fabio Momicchioli and G. Ponterini and
D. Vanossi",
title = "A Recent Development of the {CS} {INDO} Model:
Treatment of Solvent Effects on Structures and Optical
Properties of Organic Dyes",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "121--150",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60481-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604815",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 122 \\
2. Electrostatic Solvent Effects within the CS INDO
Scheme 125 \\
3. Results and Discussion 132 \\
4. Conclusions 146 \\
References 148",
}
@Article{Rastelli:1999:RDD,
author = "Augusto Rastelli and Remo Gandolfi and Mirko Sarzi
Amad{\`e}",
title = "Regioselectivity and Diastereoselectivity in the
1,3-Dipolar Cycloadditions of Nitrones with
Acrylonitrile and Maleonitrile: The Origin of
Endo\slash Exo Selectivity",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "151--167",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60482-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604827",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 151 \\
2. Experimental Results 153 \\
3. Computational Methods 154 \\
4. Transition Structures and Activation Parameters 155
\\
5. Solvent Effects 157 \\
6. Comparison with the Experimental Results 158 \\
7. Origin of Endo/Exo Selectivity: Analysis of TS
structures 159 \\
8. Origin of Endo/Exo Selectivity: Analysis of
Activation Barriers 162 \\
9. Conclusions 165 \\
References 166",
}
@Article{Morpurgo:1999:SMP,
author = "Simone Morpurgo and Mario Bossa and Giorgio O.
Morpurgo",
title = "Solvent-Mediated Proton Transfer Reactions in
Cytosine: An Ab Initio Study",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "169--183",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60483-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604839",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
remark = "Book table of contents erroneously has ``Abinitio''
instead of ``ab initio'', which is what the article
title has.",
tableofcontents = "1. Introduction 169 \\
2. Theoretical Methods 170 \\
3. Results and Discussion 171 \\
4. Conclusions 181 \\
References 181",
}
@Article{Kutzelnigg:1999:ECD,
author = "Werner Kutzelnigg and Pasquale von Herigonte",
title = "Electron Correlation at the Dawn of the $ 21^{\rm st}
$ Century",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "185--229",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60484-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604840",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 186 \\
2. Electron Correlation in Very Small Atoms and
Molecules 187 \\
3. Many-Electron Methods in Terms of One-Electron Basis
Sets 190 \\
4. The Convergence with the Basis Size and the R12 \\
Method 199 \\
5. Localized Correlation Methods 202 \\
6. Density Functional Methods 205 \\
7. Conclusions 212 \\
References 215",
}
@Article{Li:1999:ACC,
author = "Xiangzhu Li and Ireneusz Grabowski and Karol Jankowski
and Josef Paldus",
title = "Approximate Coupled Cluster Methods: Combined Reduced
Multireference and Almost-Linear Coupled Cluster
Methods with Singles and Doubles",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "231--251",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60485-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604852",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 232 \\
2. Externally Corrected CCSD 234 \\
3. Almost-Linear (AL) CC Methods 236 \\
4. Results and Discussion 239 \\
5. Conclusions 246 \\
References 249",
}
@Article{Smeyers:1999:HPH,
author = "Yves G. Smeyers",
title = "The Half Projected {Hartree--Fock} Model for
Determining Singlet Excited States",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "253--270",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60486-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604864",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 254 \\
2. The HPHF Function for the Singlet Ground State 257
\\
3. The HPHF Equations for Excited States 262 \\
4. Applications 264 \\
5. Discussions and Conclusions 268 \\
References 269",
}
@Article{Angeli:1999:CTM,
author = "Celestino Angeli and Christian Rolando and Mich{\`e}le
Suard",
title = "Complexation of Transition Metal Cations ({Sc$^+$},
{Fe$^+$}, {Cu$^+$}) by One Cyanide Radical",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "271--282",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60487-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604876",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Monocoordinated Complexes as Molecular Models
and Chemical Species 272 \\
2. Quantum-Mechanical Predictions 273 \\
3. Final Remarks on the Complexation by the CN Ligand
280 \\
References 281",
}
@Article{Ferretti:1999:PMC,
author = "Alessandro Ferretti and Alessandro Lami and Giovanni
Villani",
title = "On the Photophysics of Molecules with Charge-Transfer
Excitations Between Aromatic Rings",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "283--300",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60488-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604888",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 284 \\
2. Biaryls and Related Molecules 285 \\
3. A Simple Vibronic Model 288 \\
4. The Time Evolution 294 \\
5. Concluding Remarks 298 \\
References 299",
}
@Article{DiDonato:1999:PAE,
author = "Mariangela {Di Donato} and Raffaele Borrelli and
Amedeo Capobianco and Guglielmo Monaco and Roberto
Improta and Meziane Brahimi and Andrea Peluso",
title = "Proton Assisted Electron Transfer",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "301--322",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60489-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860489X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 301 \\
2. Proton Assisted Electron Transfer 303 \\
3. The Driving Force for PA-ET 306 \\
4. Effect of a Peptide Bridge 307 \\
5. Dynamical Features of the PA-ET Mechanism 312 \\
6. Application to a Real System 315 \\
7. Conclusions 319 \\
8. Computational Details 319 \\
Bibliography 320",
}
@Article{Santoro:1999:LCS,
author = "Fabrizio Santoro and Carlo Petrongolo",
title = "{Lanczos} Calculation of the {$^2$A$_1$ \slash
{\~A}$^2$ B$_2$} nonadiabatic {Franck--Condon}
absorption spectrum of {NO$_2$}",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "323--340",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60490-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604906",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 324 \\
2. Method 324 \\
3. Results 328 \\
4. Conclusions 338 \\
References 340",
xxtitle = "{Lanczos} Calculation of the {$\tilde{\rm X}^2{\rm
A}_1/\tilde{\rm A}^2{\rm B}_2$} Nonadiabatic
{Franck--Condon} Absorption Spectrum of {NO$_2$}",
}
@Article{Aquilanti:1999:HCC,
author = "Vincenzo Aquilanti and Gabriella Capecchi and
Simonetta Cavalli",
title = "Hyperspherical Coordinates for Chemical Reaction
Dynamics",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "341--363",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60491-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604918",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 342 \\
2. Separation of Radial and Angular Variables: Orbital
Angular Momentum 343 \\
3. Near Separability: Adiabatic and Diabatic
Representations 344 \\
4. Three-Body Problem: Orbital and Rotational Angular o
Momentum 347 \\
5. Hyperspherical Coordinates and Harmonics:
Hyperangular Momentum 350 \\
6. Hyperspherical Mapping of Potential Energy Surfaces:
Alternative Parametrization of Hyperangles 355 \\
7. Perspectives and Concluding Remarks 359 \\
References 360",
}
@Article{McWeeny:1999:EPR,
author = "Roy McWeeny",
title = "On the {Einstein--Podolsky--Rosen} Paradox",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "365--384",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60492-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860492X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
journalabr = "Advan Quantum Chem",
tableofcontents = "1. Introduction 366 \\
2. The System Density Matrix 368 \\
3. Reduced Density Matrices: Spin Correlation 370 \\
4. An Example: Density Functions for the Hydrogen
Molecule 373 \\
5. Dissociation of the Hydrogen Molecule 375 \\
6. The General Case 377 \\
7. Conclusion 381 \\
References 383",
}
@Article{Anonymous:1999:Ic,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "385--394",
year = "1999",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Sat Dec 30 06:03:49 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:BN,
author = "Anonymous",
title = "Biographic Notes",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "xix--xxii",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60475-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760860475X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Anonymous:1999:Cd,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "xi--xiv",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60473-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604736",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:CPc,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "iv--iv",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60472-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604724",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:1999:EBc,
author = "Anonymous",
title = "Editorial board",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "??--??",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60470-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604700",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Lami:1999:P,
author = "Alessandro Lami and Vincenzo Barone",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "36",
pages = "xv--xvii",
year = "1999",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(08)60474-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327608604748",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Adachi:2000:TAX,
author = "Hirohiko Adachi",
title = "Theoretical Analysis of {X}-Ray and Electron Spectra
by {DV-X$ \alpha $} Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "1--29",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37002-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370022",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Uda:2000:EAS,
author = "Masayuki Uda",
title = "Extended Analysis of Satellite Structures in Particle
Induced {X}-Ray Emission Spectra Using Molecular
Orbital Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "31--55",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37003-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370034",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Yokomizo:2000:XSC,
author = "Mitsutoshi Yokomizo and Tsutomu Kurisaki and Toshio
Yamaguchi and Hisanobu Wakita and Yoshio Oka-Inagaki
and Kazuchika Ohta",
title = "{XANES} Spectral Changes for Discotic Liquid Crystals
of Bis(1,2-bis(3,4-di\-octyl\-oxy\-phen\-yl)
Ethane\-di\-one Di\-oxi\-mato) {Ni(II)}",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "57--68",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37004-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370046",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Ogasawara:2000:SEC,
author = "Kazuyoshi Ogasawara and Masateru Yamamoto and Takugo
Ishii and Hidenori Ida and Hirohiko Adachi and Isao
Tanaka",
title = "Separation of the Effects of Charge Transfer,
Covalency, and Electron Correlations on the Multiplet
Structure of Ruby Based on First-Principles Cluster
Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "69--83",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37005-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370058",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Ishii:2000:FPC,
author = "Takugo Ishii and Kazuyoshi Ogasawara and Yukiko Ito
and Isao Tanaka and Hirohiko Adachi",
title = "First-Principles Calculation for Multiplet Structure
of Emerald",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "85--96",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37006-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760037006X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Ito:2000:EIT,
author = "Yukiko Ito and Isao Tanaka and Takugo Ishii and
Kazuyoshi Ogasawara and Hirohiko Adachi",
title = "The Effect of Intrinsic Trigonal Distortion on the
Multiplet Structures of Ruby and Emerald",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "97--110",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37007-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370071",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Nakamatsu:2000:ACX,
author = "Hirohide Nakamatsu and Takeshi Mukoyama",
title = "Assignment of {Ce} {XANES} Spectra for {CeO$_2$} and
{CeO$_{1.75}$} and Effect of Oxygen Vacancy",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "111--125",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37008-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370083",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Shigemi:2000:CSC,
author = "Akio Shigemi and Hirohide Nakamatsu and Takeshi
Mukoyama and Shigero Ikeda",
title = "{CO} Shakeup Calculations with the {DV-X$ \alpha $}
Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "127--137",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37009-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370095",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Mukoyama:2000:KSK,
author = "Takeshi Mukoyama and Kazuo Taniguchi and Hirohiko
Adachi",
title = "{K$ \beta $ \slash K$ \alpha $} {X}-Ray Intensity
Ratios in $ 3 d $ Elements by Photoionization and
Electron-Capture Decay",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "139--151",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37010-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370101",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Matsuo:2000:SSB,
author = "Shuji Matsuo and Toshio Yamaguchi and Hisanobu
Wakita",
title = "A Structural Study of
Di\-bromo(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane)
Copper({II}) and
Di\-aqua(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane)
Copper({II}) Di\-fluoride Four Hydrate Complexes in
Crystal and in Aqueous Solution by {X}-Ray Absorption
Near Edge Structure Measurements and {DV-X$ \alpha $}
Calculations",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "153--162",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37011-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370113",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
xxpages = "152--161",
}
@Article{Morishita:2000:MIC,
author = "Masao Morishita and Koichiro Koyama and Tadayoshi
Kikko and Masahiko Morinaga and Hirohiko Adachi",
title = "A Method of Incorporating the Composition into the
Calculation of the {OKa} {X}-Ray Emission Spectrum of
the Glassy State {SiO$_2$--Na$_2$O} Binary Slag with
the {DV-X$ \alpha $} Molecular Orbital Calculation",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "163--177",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37012-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370125",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Chang:2000:ESC,
author = "Myung Chul Chang and Soo-Chang Yu",
title = "The Electronic States in {Ca}-Doped {BaTiO$_3$}
Ceramics",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "179--191",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37013-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370137",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Yukawa:2000:CES,
author = "Hiroshi Yukawa and Masahiko Morinaga",
title = "Characteristics of Electronic Structures in Hydrogen
Storage Alloys",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "193--212",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37014-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370149",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Tanaka:2000:ADX,
author = "Isao Tanaka",
title = "Application of {DV-X$ \alpha $} Calculations in
Ceramics Science",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "213--227",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37015-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370150",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Fujimoto:2000:PCW,
author = "Yasunari Fujimoto and Masayuki Uda",
title = "Prediction of Change in the Work Functions Due to
Stacking Faults in {Mg}, {Ti}, {Co}, {Cu}, and {Zn}",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "229--235",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37016-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370162",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Sekine:2000:ACB,
author = "Rika Sekine and Kumiko Tanaka and Jun Onoe and Kazuo
Takeuchi and Hirohide Nakamatsu",
title = "Analysis of chemical bond in metal clusters: {I}.
{Alkali} metal and alkaline earth metals",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "237--254",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37017-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370174",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Fukushima:2000:ESC,
author = "Kimichika Fukushima",
title = "Electronic Structure Calculations to Determine the
Effects of Impurities on Ceramic Properties",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "255--270",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37018-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370186",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kowada:2000:ECM,
author = "Yoshiyuki Kowada and D. E. Ellis",
title = "Embedded Cluster Models for Electronic States of
Silicate Glasses",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "271--290",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37019-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370198",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Chang:2000:EST,
author = "Hyunju Chang and Jae Do Lee",
title = "Electronic Structure of {Ti$_4$O$_7$} Using {DV-X$
\alpha $} Cluster Calculation Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "291--300",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37020-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370204",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Kawasaki:2000:ESG,
author = "Shinji Kawasaki and Fujio Okino and Hidekazu Touhara
and Ning Liu and Toyohisa Nakajima",
title = "The electronic structures of graphite and fullerene,
and their compounds",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "301--309",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37021-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370216",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Onoe:2000:AND,
author = "Jun Onoe",
title = "Atomic-Number Dependence of Relativistic Effects on
Chemical Bonding",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "311--323",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37022-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370228",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Hirata:2000:RDF,
author = "Masaru Hirata and Turgut Bastug and Shoichi Tachimori
and Rika Sekine and Jun Onoe and Hirohide Nakamatsu",
title = "Relativistic Density Functional Calculations for
Potential Energy Curves of Uranyl Nitrate Hydrate",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "325--333",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37023-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760037023X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Hirata:2000:ESC,
author = "Masaru Hirata and Shoichi Tachimori and Rika Sekine
and Jun Onoe and Hirohide Nakamatsu",
title = "Electronic Structures and Chemical Bonding of Actinyl
Nitrates Dihydrates",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "335--351",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37024-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370241",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
xxpages = "334--350",
}
@Article{Bastug:2000:MDS,
author = "Turgut Bastug and Masaru Hirata and Sven Varga and
Burkhard Fricke and Sakir Erko{\c{c}} and Takeshi
Mukoyama",
title = "Molecular-Dynamics Simulations of Gold Clusters",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "353--364",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37025-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370253",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Nakagawa:2000:BIE,
author = "Katsumi Nakagawa",
title = "Bond Index and Energy Partition Method for {DV-X$
\alpha $}",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "365--374",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37026-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370265",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Tanaka:2000:RAO,
author = "Kumiko Tanaka and Rika Sekine and Jun Onoe and
Hirohide Nakamatsu",
title = "On Role of the $ 3 d $ Atomic Orbital in the Chemical
Bonding of Sulfur Fluorides",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "375--383",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37027-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370277",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:2000:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "385--393",
year = "2000",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Sat Dec 30 06:20:23 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Adachi:2000:P,
author = "H. Adachi and M. Uda and R. Sekine",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "xv--xvi",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37001-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370010",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:2000:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "37",
pages = "xi--xiii",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)37000-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600370009",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Carbo-Dorca:2000:EDF,
author = "Ramon Carb{\'o}-Dorca and Emili Besal{\'u} and Xavier
Giron{\'e}s",
title = "Extended Density Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "1--63",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38002-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380029",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 3 \\
2. Density Functions as Object Tags 5 \\
3. Differential Operators and Kinetic Energy 10 \\
4. Extended Density Functions 19 \\
5. Visual Examples of DF 23 \\
6. Alternative Diagonal Representation of Extended
Wavefunctions 38 \\
7. Conclusions 38 \\
Appendix A. Definitions Leading to Quantum Similarity
Measures 48 \\
Appendix B. Algorithms and Generating Rules 51 \\
Appendix C. Algebra of Diagonal Vector Spaces 52 \\
Appendix D. Inward Matrix Product 52 \\
Appendix E. DF Surfaces Visualisation Details 54 \\
References 55",
}
@Article{Brand:2000:TET,
author = "Joachim Brand and Lorenz S. Cederbaum",
title = "Theory of Extended Two-Particle {Green}'s Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "65--120",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38003-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380030",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 67 \\
2. Basic Formalism 70 \\
3. Effective Two-Particle Description with Orthonormal
States 78 \\
4. Formal Properties of the Extended Propagators 84 \\
5. Properties of the Self Energy 94 \\
6. Static Scattering Potentials 104 \\
7. Conclusions 114 \\
Appendix A. Formal Definitions of the Hilbert Space
${\sf Y}$ 116 \\
Appendix B. Static Particle-Particle Self Energy for
Electrons 117 \\
Appendix C. Static Particle-Hole Self Energy for
Electrons 119 \\
References 119",
}
@Article{Ramasesha:2000:DMR,
author = "S. Ramasesha and Swapan K. Pati and Z. Shuai and J. L.
Br{\'e}das",
title = "The Density Matrix Renormalization Group Method:
Application to the Low-lying Electronic States in
Conjugated Polymers",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "121--215",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38004-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380042",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 123 \\
2. Model Many-Body Hamiltonians for $p$ Conjugated
Systems 125 \\
3. Methods for Solving Model Many-Body Hamiltonians 133
\\
4. DMRG Method 137 \\
5. Symmetrized DMRG for the Exited States 150 \\
6. Dynamical Nonlinear Optical Coefficients from the
SDMRG Method 158 \\
7. SDMRG Studies of Conjugated Polymers 169 \\
8. Concluding Remark 201 \\
References 203",
}
@Article{Nalewajski:2000:CCI,
author = "Roman F. Nalewajski",
title = "Coupling Constant Integration Analysis of Density
Functionals for Subsystems",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "217--277",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38005-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380054",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 219 \\
2. Subsystems and Nonadditive Functionals 221 \\
3. Scaled Hamiltonians 238 \\
4. Coupling Constant Integrations 248 \\
5. Conclusion 266 \\
6. Appendix: Exchange-Correlation Holes in the
Subsystem Resolution 268 \\
7. References 274",
}
@Article{Anonymous:2000:Ib,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "279--287",
year = "2000",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Dec 28 12:07:29 2000",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Anonymous:2000:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "vii--vii",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38000-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380005",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Sabin:2000:MCZ,
author = "John R. Sabin",
title = "Obituary --- {Michael Charles Zerner}",
journal = j-ADV-QUANTUM-CHEM,
volume = "38",
pages = "viii--ix",
year = "2000",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(00)38001-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Contents1st database; OCR scan conversion",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327600380017",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
keywords = "Quantum chemistry",
}
@Article{Dahl:2001:DMP,
author = "Jens Peder Dahl",
title = "Density Matrices and Phase-Space Functions",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "1--18",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39001-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390010",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 2 \\
2. The One-Particle Density Matrix 3 \\
3. {Dirac}'s Phase-Space Function 5 \\
4. The {Weyl--Wigner} Representation 6 \\
5. The Harmonic Oscillator 10 \\
6. The Free-Electron Gas 12 \\
7. Atoms in Phase Space 14 \\
8. Conclusions 15 \\
References 16",
}
@Article{Ladik:2001:CCH,
author = "Janos Ladik and Ferenc Bogar and Vick {Van Doren}",
title = "Correlation Corrected {Hartree--Fock} and Density
Functional Computations on Periodic Polymers",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "19--34",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39002-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390022",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 20 \\
2 Methods 21 \\
3 Results and Their Discussion 24 \\
4 Conclusion 30 \\
References 30",
}
@Article{Nagy:2001:EPS,
author = "{\'A}. Nagy",
title = "Effective Potential of a Single Excited State along
the Adiabatic Path",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "35--46",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39003-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390034",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 35 \\
2. Theory for a Single Excited State 36 \\
3. Pauli Potential for an Excited State 38 \\
4. Construction of the Potential $V^\alpha_i$ 40 \\
5. Discussion 42 \\
References 45",
}
@Article{Yotov:2001:GCK,
author = "P. Tz. Yotov and F. E. Zakhariev and Ya. I. Delchev
and J. Maruani",
title = "Gradient Corrections to the Kinetic-Energy Density
Functional Stemming from a Regular Two-Component
Relativistic {Hamiltonian}",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "47--55",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39004-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390046",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 47 \\
2. Regular Two-Component Relativistic {Hamiltonian} 49
\\
3. Derivation of Gradient Corrections to the
Kinetic-Energy Density Functional 51 \\
4. Conclusion 54 \\
References 55",
}
@Article{Zapol:2001:ARC,
author = "Boris P. Zapol",
title = "An attempt to realise the constrained search approach
in the density functional theory",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "57--70",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39005-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390058",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 58 \\
2 Reformulation of the Reconstruction Problem 62 \\
3 Properties of Electron Densities and Their Fourier
Images 64 \\
4 Conclusions 68 \\
References 69",
}
@Article{Aquilanti:2001:SEQ,
author = "Vincenzo Aquilanti and John Avery",
title = "{Sturmian} Expansions for Quantum Mechanical Many-Body
Problems and Hyperspherical Harmonics",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "71--102",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39006-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760539006X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 72 \\
2. Potential-Weighted Orthonormality Relations 73 \\
3. Generalized {Sturmian} Expansion of a Plane Wave 74
\\
4. $d$-Dimensional Coulomb {Sturmian}s 74 \\
5. The Generalized {Sturmian} Secular Equation 77 \\
6. An Alternative Generalized {Sturmian} Basis Set 78
\\
7. The Many-Center One-Electron Problem and the
Many-Center Many-Electron Problem 83 \\
8. Representation in Terms of Hyperspherical Harmonics
87 \\
9. Alternative Hyperspherical Harmonics: The Method of
Trees 89 \\
10. Final Remarks and Conclusions 91 \\
References 101",
}
@Article{Aquilanti:2001:ARH,
author = "Vincenzo Aquilanti and Simonetta Cavalli and Dario {De
Fazio} and Alessandro Volpi",
title = "The {A + BC} Reaction by the Hyperquantization
Algorithm: The Symmetric Hyperspherical Parametrization
for {$ J > 0 $}",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "103--121",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39007-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390071",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 104 \\
2. Hyperspherical Coordinates for a Three-Particle
System 106 \\
3. The Hyperspherical Method 109 \\
4. The Hyperquantization Algorithm 112 \\
5. Conclusions and Further Remarks: Toward Four-Atom
Reactions 117 \\
References 118",
}
@Article{Glushkov:2001:DGB,
author = "V. N. Glushkov and S. Wilson",
title = "Distributed {Gaussian} Basis Sets: Variationally
Optimized $s$-Type Sets",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "123--143",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39008-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390083",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 123 \\
2. Variationally Optimized s-type {Gaussian} Basis Sets
for {H$_2^+$} Ground State 126 \\
3. Discussion and Conclusions 141 \\
References 142",
}
@Article{Martin:2001:SRS,
author = "I. Mart{\'\i}n and A. M. Velasco and C. Lav{\'\i}n",
title = "Similarities in the {Rydberg} Spectra of the Isovalent
Radicals {CH$_3$} and {SiH$_3$}",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "145--162",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39009-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390095",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 146 \\
2. Molecular {Rydberg} States 147 \\
3. Selections Rules for {Rydberg} Transitions 148 \\
4. Objectives of the Present Work 148 \\
5. Method of Calculation 150 \\
6. Energy Values and Quantum Defects 152 \\
7. Transition Intensities 155 \\
8. Concluding Remarks 161 \\
References 161",
}
@Article{Tergiman:2001:TSC,
author = "Y. S. Tergiman and M. C. Bacchus-Montabonnel",
title = "Theoretical study of charge transfer mechanism in
{N$^{4+}$ $+$ He} collisions at {keV} energies",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "163--170",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39010-1",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390101",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 163 \\
2. Molecular Calculations 164 \\
3. Collision Dynamics 167 \\
References 170",
}
@Article{Landau:2001:IHF,
author = "Arie Landau and Ephraim Eliav and Uzi Kaldor",
title = "Intermediate {Hamiltonian} {Fock}-Space
Coupled-Cluster Method",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "171--188",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39011-3",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390113",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 172 \\
2. Method 175 \\
3. Applications 182 \\
4. Summary and Conclusion 183 \\
Appendix {A} 184 \\
Appendix {B} 185 \\
References 185",
}
@Article{Bendazzoli:2001:FCS,
author = "Gian Luigi Bendazzoli and Stefano Evangelisti",
title = "Full {CI} Solution of Perturbative Equations",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "189--207",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39012-5",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390125",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 190 \\
2. Methods of Solution 191 \\
3. Applications to {LiH} 194 \\
4. Conclusions 200 \\
Appendix 201 \\
References 206",
}
@Article{Hubac:2001:GBW,
author = "I. Hubac and S. Wilson",
title = "On the Generalized {Brillouin--Wigner} Perturbation
Theory and the Many-Body Problem",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "209--223",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39013-7",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390137",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 210 \\
2. Generalized Brillouin--Wigner Perturbation Theory
211 \\
3. Many-Body Corrections to Finite-Order Generalized
Brillouin--Wigner Perturbation Theory 216 \\
4. Generalized Brillouin--Wigner Coupled Cluster Theory
217 \\
5. Summary and Prospects 219 \\
References 219",
}
@Article{Hubac:2001:MBW,
author = "I. Huba{\v{c}} and P. Mach and S. Wilson",
title = "Multireference {Brillouin--Wigner} Methods for
Many-Body Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "225--240",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39014-9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390149",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 226 \\
2. Some Historical Background 227 \\
3. Rayleigh--Schr{\"o}dinger Perturbation Theory and
the Intruder-State Problem 234 \\
4. Recent Progress in Brillouin--Wigner Methods for the
Many-Body Problem 236 \\
5. Summary and Prospects 237 \\
References 238",
}
@Article{Quiney:2001:DEA,
author = "H. M. Quiney and V. N. Glushkov and S. Wilson",
title = "The {Dirac} Equation in the Algebraic Approximation.
{VII}. {A} Comparison of Molecular Finite Difference
and Finite Basis Set Calculations Using Distributed
{Gaussian} Basis Sets",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "241--259",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39015-0",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390150",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 242 \\
2. The Molecular {Dirac} Equation in the Algebraic
Approximation for Distributed {Gaussian} Basis Sets of
$s$-Type Functions 245 \\
3. Distributed $s$-Type {Gaussian} Basis Sets for
{H$_2^+$} Ground State 248 \\
4. Matrix {Dirac} Energy for the {H$_2^+$} Molecular
Ion 254 \\
5. Discussion and Conclusions 255 \\
References 256",
}
@Article{Vilkas:2001:RMM,
author = "Marius Jonas Vilkas and Yasuyuki Ishikawa",
title = "Relativistic Multireference {M{\o}ller--Plesset}
Perturbation Theory Calculations for the Term Energies
and Transition Probabilities of Ions in the Nitrogen
Isoelectronic Sequence",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "261--293",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39016-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390162",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 262 \\
2. Theory 263 \\
3. Computational 272 \\
4. Results and Discussion 274 \\
References 291",
}
@Article{Pavlov:2001:RDM,
author = "R. L. Pavlov and A. I. Kuleff and P. Tz. Yotov and J.
Maruani",
title = "Reduced Density-Matrix Treatment of Spin-Spin
Interaction Terms in Many-Electron Systems",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "295--305",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39017-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390174",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 295 \\
2. Spin Distribution and Correlation Densities 296 \\
3. Spin-Spin Interactions 298 \\
4. Discussion 303 \\
References 304",
}
@Article{Maruani:2001:MCT,
author = "J. Maruani and A. Khoudir and A. Kuleff and M. Tronc
and G. Giorgi and C. Bonnelle",
title = "A method of combined treatment for the evaluation of
core excitation energies in molecules involving heavy
atoms: application to {CrF$_6$}, {MoF$_6$}, and
{WF$_6$}",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "307--324",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39018-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390186",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 308 \\
2. Methodology and Calculations 309 \\
3. Results and Discussion 313 \\
4. Conclusion 322 \\
References 323",
}
@Article{Liu:2001:SCP,
author = "Wenjian Liu and Christoph van W{\"u}llen and Young Kyu
Han and Yoon Jeong Choi and Yoon Sup Lee",
title = "Spectroscopic Constants of {Pb} and Eka-Lead
Compounds: Comparison of Different Approaches",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "325--355",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39019-8",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390198",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 327 \\
2. Computational Details 328 \\
3. Atomic Calculations 331 \\
4. Molecular Calculations 334 \\
5. Conclusions 350 \\
References 351",
}
@Article{Leon:2001:FSO,
author = "V. M. Le{\'o}n and M. Mart{\'\i}n and L. Sandoval and
A. Palma",
title = "{Floquet} States and Operator Algebra",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "357--366",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39020-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390204",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 358 \\
2. Harmonic Oscillator 358 \\
3. Parabolic Barrier 361 \\
4. Conclusions 364 \\
Appendix 364 \\
References 366",
}
@Article{Anonymous:2001:Ia,
author = "Anonymous",
title = "Index",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "367--381",
year = "2001",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Feb 21 16:40:34 2002",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCLC Article1st database",
acknowledgement = ack-nhfb,
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:2001:CVa,
author = "Anonymous",
title = "Contributors volume 39",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xi--xiii",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39021-6",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390216",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Anonymous:2001:CVc,
author = "Anonymous",
title = "Contributors volume 39",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xxi--xxiii",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39023-X",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S006532760539023X",
acknowledgement = ack-nhfb,
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fjournal = "Advances in Quantum Chemistry",
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}
@Article{Anonymous:2001:CVh,
author = "Anonymous",
title = "Contents volume 40",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xv--xx",
year = "2001",
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@Article{Anonymous:2001:P,
author = "Anonymous",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xxv--xxvi",
year = "2001",
CODEN = "AQCHA9",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Fri Feb 22 17:51:55 2002",
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acknowledgement = ack-nhfb,
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}
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author = "Anonymous",
title = "Workshop Participants",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xxvii--xxxi",
year = "2001",
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DOI = "https://doi.org/10.1016/S0065-3276(05)39025-3",
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bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390253",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Brandas:2001:Pa,
author = "E. Br{\"a}ndas and O. Goscinski",
title = "Preface",
journal = j-ADV-QUANTUM-CHEM,
volume = "39",
pages = "xxv--xxvi",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(05)39024-1",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib",
URL = "https://www.sciencedirect.com/science/article/pii/S0065327605390241",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{McWeeny:2001:SS,
author = "Roy McWeeny",
title = "Symbols in Science",
journal = j-ADV-QUANTUM-CHEM,
volume = "40",
pages = "1--16",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(01)40006-2",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327601400062",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
}
@Article{Sutcliffe:2001:SMP,
author = "Brian Sutcliffe",
title = "Some Mathematical Problems in the Description of
Dissociating Molecules",
journal = j-ADV-QUANTUM-CHEM,
volume = "40",
pages = "17--36",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(01)40007-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327601400074",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 18 \\
2. Removing Translational Motion 19 \\
3. Conclusions 35 \\
References 36",
}
@Article{Cooper:2001:RAS,
author = "David L. Cooper and Nick J. Clarke and Phillip C.
Stancil and Bernard Zygelman",
title = "Recent Applications of Spin-Coupled Valence Bond
Theory to Charge Transfer Collisions",
journal = j-ADV-QUANTUM-CHEM,
volume = "40",
pages = "37--48",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(01)40008-6",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
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acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 28 \\
2. The Spin-Coupled Valence Bond ({SCVB}) Approach 39
\\
3. Scattering Calculations 40 \\
4. {SCVB} Results for the {N$_2^+$}/{He} System 41 \\
5. Target Isotope Effects 45 \\
6. Final Remarks 46 \\
References 46",
}
@Article{Kozmutza:2001:IPT,
author = "C. Kozmutza and E. Tfirst and I. G. Csizmadia",
title = "Ab Initio Program for Treatment of Related Systems:
Transferable Quantities of Localized Molecular
Orbitals",
journal = j-ADV-QUANTUM-CHEM,
volume = "40",
pages = "49--77",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(01)40009-8",
ISSN = "0065-3276",
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bibdate = "Thu Oct 13 11:45:04 MDT 2011",
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327601400098",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 50 \\
2. Localization of Molecular Orbitals 50 \\
3. Electric Moments for {LMO} Densities 57 \\
4. One-Electron Energy Terms Calculated at the {HF}
Level 66 \\
5. Use of Electric Moments of Localized Orbitals 69 \\
References 75",
}
@Article{Kryachko:2001:TST,
author = "Eugene S. Kryachko and Minh Tho Nguyen",
title = "Thiouracils: Structures, Tautomerism, Interaction with
Water, and Functioning in {RNA} and Modified {DNA} Base
Pairs",
journal = j-ADV-QUANTUM-CHEM,
volume = "40",
pages = "79--102",
year = "2001",
CODEN = "AQCHA9",
DOI = "https://doi.org/10.1016/S0065-3276(01)40010-4",
ISSN = "0065-3276",
ISSN-L = "0065-3276",
bibdate = "Thu Oct 13 11:45:04 MDT 2011",
bibsource = "https://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "https://www.sciencedirect.com/science/article/pii/S0065327601400104",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journal-URL = "https://www.sciencedirect.com/science/bookseries/00653276",
tableofcontents = "1. Introduction 81 \\
2. Computational Methodology 82 \\
3. Structure of Thiouracils and Their Lower-Energy
Tautomers 83 \\
4. Adiabatic Protonation and Deprotonation of
Thiouracils 87 \\
5. Hydrogenation of Thiouracils 87 \\
6. Interaction of Thiouracils and Their Tautomers with
Water 88 \\
7. Tautomerism and Double Proton Transfer Mediated by
Water 90 \\
8. Thiobase Pairs 92 \\
9. Adenine-Uracil and Adenine-Thiouracil Base Pairing
9