%%% -*-BibTeX-*-
%%% ====================================================================
%%% BibTeX-file{
%%% author = "Nelson H. F. Beebe",
%%% version = "2.02",
%%% date = "16 November 2011",
%%% time = "14:57:58 MDT",
%%% filename = "advquantumchem.bib",
%%% University of Utah
%%% Department of Mathematics, 110 LCB
%%% 155 S 1400 E RM 233
%%% Salt Lake City, UT 84112-0090
%%% USA",
%%% telephone = "+1 801 581 5254",
%%% FAX = "+1 801 581 4148",
%%% URL = "http://www.math.utah.edu/~beebe",
%%% checksum = "52932 27747 103017 1164468",
%%% email = "beebe at math.utah.edu, beebe at acm.org,
%%% beebe at computer.org (Internet)",
%%% codetable = "ISO/ASCII",
%%% keywords = "Advances in Quantum Chemistry; bibliography;
%%% BibTeX",
%%% license = "public domain",
%%% supported = "yes",
%%% docstring = "This is a COMPLETE bibliography of
%%% publications in the book series Advances in
%%% Quantum Chemistry (CODEN AQCHA9, ISSN
%%% 0065-3276), which was published approximately
%%% annually by Academic Press. The books are
%%% currently published by Elsevier/Academic,
%%% with Web pages for their contents available
%%% at
%%%
%%% http://www.sciencedirect.com/science/bookseries/00653276
%%%
%%% At version 2.00 of 14 October 2011, this
%%% bibliography underwent a major update,
%%% merging data from the publisher that was not
%%% available when the original version 1.00 was
%%% created in late 2000. Entries in this
%%% bibliography now contain DOI and/or URL
%%% values that a Web browser can use to reach a
%%% publisher Web page for each article or book.
%%%
%%% Volumes appear irregularly: some years are
%%% missed, and some years have multiple volumes:
%%%
%%% 1964 : 1 1988 : 19
%%% 1965 : 2 1989 : 20
%%% 1966 : 1990 : 21
%%% 1967 : 3 1991 : 22
%%% 1968 : 4 1992 : 23, 24
%%% 1969 : 1993 :
%%% 1970 : 5 1994 : 25
%%% 1971 : 1995 : 26
%%% 1972 : 6 1996 : 27
%%% 1973 : 7 1997 : 28, 29
%%% 1974 : 8 1998 : 30, 31, 32, 33
%%% 1975 : 9 1999 : 34, 35, 36
%%% 1976 : 2000 : 37, 38
%%% 1977 : 10 2001 : 39, 40
%%% 1978 : 11 2002 : 41
%%% 1979 : 2003 : 42, 43, 44
%%% 1980 : 12 2004 : 45 (p1), 46 (p2), 47
%%% 1981 : 13, 14 2005 : 48, 49, 50
%%% 1982 : 15, 15 2006 : 51
%%% 1983 : 2007 : 52
%%% 1984 : 2008 : 53, 54, 55
%%% 1985 : 17 2009 : 56, 57, 58
%%% 1986 : 18 2010 : 59, 60
%%% 1987 : 2011 : 61, 62
%%%
%%% The publisher Web site erroneously assigns
%%% volume 2 to 1966; its cover-page year is
%%% 1965, and entries below have been corrected
%%% accordingly.
%%%
%%% #############################################
%%% #############################################
%%% ## This bibliography is dedicated in fond ##
%%% ## memory of, and to, Per-Olov Lowdin: ##
%%% ## advisor, alpinist, friend, host, ##
%%% ## leader, linear algebraist, mentor, ##
%%% ## musician, role model, scientist, ##
%%% ## and teacher of a great many of us in ##
%%% ## his extended scientific family. ##
%%% #############################################
%%% #############################################
%%%
%%% At version 2.02, the COMPLETE year coverage
%%% looked like this:
%%%
%%% 1964 ( 16) 1980 ( 14) 1996 ( 14)
%%% 1965 ( 14) 1981 ( 22) 1997 ( 61)
%%% 1966 ( 0) 1982 ( 23) 1998 ( 105)
%%% 1967 ( 16) 1983 ( 0) 1999 ( 59)
%%% 1968 ( 16) 1984 ( 0) 2000 ( 38)
%%% 1969 ( 0) 1985 ( 12) 2001 ( 58)
%%% 1970 ( 16) 1986 ( 9) 2002 ( 15)
%%% 1971 ( 0) 1987 ( 0) 2003 ( 96)
%%% 1972 ( 18) 1988 ( 14) 2004 ( 64)
%%% 1973 ( 20) 1989 ( 12) 2005 ( 59)
%%% 1974 ( 12) 1990 ( 23) 2006 ( 10)
%%% 1975 ( 11) 1991 ( 12) 2007 ( 17)
%%% 1976 ( 0) 1992 ( 21) 2008 ( 75)
%%% 1977 ( 13) 1993 ( 0) 2009 ( 37)
%%% 1978 ( 17) 1994 ( 11) 2010 ( 31)
%%% 1979 ( 0) 1995 ( 11) 2011 ( 23)
%%%
%%% Article: 1053
%%% Book: 62
%%%
%%% Total entries: 1115
%%%
%%% Bibliography entries for this series could be
%%% treated either as (hardback) journal
%%% <at>Article{...} entries, or as
%%% <at>InCollection{...} entries. We choose the
%%% former here, since that is how the articles
%%% are most commonly cited, but we also include
%%% <at>Book{...} entries for each of the series
%%% volumes.
%%%
%%% Each volume of the series is assigned a year
%%% value, printed prominently on the spine and
%%% the title page. Unfortunately, the copyright
%%% year sometimes differs from this assigned
%%% year, leading to confusion in library
%%% catalogs and databases, sigh... In this
%%% bibliography, we use the assigned year,
%%% rather than the copyright year. The cases
%%% where these differ include at least these:
%%%
%%% -----------------------
%%% Volume Spine Copyright
%%% Year Year
%%% -----------------------
%%% 31 1998 1999
%%% 36 1999 2000
%%% 37 2000 2001
%%% -----------------------
%%%
%%% BibTeX note values for the <at>Book{...}
%%% entries record these year discrepancies,
%%% which will therefore automatically appear in
%%% formatted citation lists in BibTeX output
%%% .bbl files. These note values are NOT
%%% included in the individual <at>Article{...}
%%% entries.
%%%
%%% Data for this bibliography has been collected
%%% from several sources, credited in bibsource
%%% values in the BibTeX entries:
%%%
%%% OCLC ArticleFirst database (ca. 1990--2000)
%%% OCLC WorldCat database (ca. 1990--2000)
%%% Optical character recognition (OCR) of
%%% tables-of-contents pages
%%% Science Citation Index database (1980--2000)
%%% ScienceDirect Web site
%%% University of California MELVYL catalog
%%% U.S. Library of Congress
%%% http://falcon.kvac.uu.se/swe/personal/PerOlovLowdinPub.html
%%% nhfb-allref.bib (an unreleased bibliography of original papers)
%%%
%%% There is no coverage of this series in:
%%%
%%% Compendex database (1970--1999)
%%% IEEE INSPEC database (1968--2000)
%%% MathSciNet database (1940--2000)
%%% Zentralblatt Math database (1931--2000)
%%%
%%% The University of California MELVYL catalog
%%% has been particularly helpful for information
%%% about books, and for names, CODEN values, and
%%% ISSN values of periodicals; the people of the
%%% State of California are gratefully
%%% acknowledged for making it available on the
%%% Internet.
%%%
%%% When the electronic sources of data had been
%%% exhausted, and numerous holes still remained,
%%% with sometimes entire volumes uncovered,
%%% photocopies were made of the tables of
%%% contents from each of the volumes, and ending
%%% page numbers were manually recorded from
%%% tedious examination of each volume.
%%%
%%% This work turned up a serious error in volume
%%% 33, where the page numbers in the table of
%%% contents are completely wrong from page 291
%%% onward.
%%%
%%% The photocopies were then scanned and
%%% converted to ASCII text with the Xerox
%%% Textbridge Professional OCR package on an
%%% Apple Macintosh. That data was then manually
%%% merged into <at>Article{...} templates, and
%%% used to supply full author names (which too
%%% many databases reduce to bare initials),
%%% ending page numbers (sadly omitted by some
%%% major databases), and toc string values.
%%%
%%% Finally, ending page numbers, accents in
%%% personal names, and correct mathematical and
%%% chemical markup in title and toc strings,
%%% were manually supplied; none of the
%%% electronic databases, nor the OCR process,
%%% handle such markup correctly.
%%%
%%% It is likely that a few errors remain from
%%% inconsistencies in the volume tables of
%%% contents versus the actual articles, most
%%% likely in the abbreviation of author first
%%% names to initials. It will take some
%%% considerable work to manually check these
%%% against the published volumes. Page number
%%% data should be completely correct: a page gap
%%% analysis finds no discrepancies, and an
%%% entry-by-entry comparison of page number
%%% ranges with the table-of-contents photocopies
%%% matches exactly.
%%%
%%% Here are some statistics for volumes 1..38
%%% (1964--2000):
%%%
%%% Total arabic entries: 429
%%% Total arabic pages: 13615
%%% Minimum arabic pages: 1
%%% Maximum arabic pages: 184
%%% Average arabic pages/entry: 31.74
%%%
%%% Total roman entries: 86
%%% Total roman pages: 179
%%% Minimum roman pages: 1
%%% Maximum roman pages: 5
%%% Average roman pages/entry: 2.08
%%%
%%% The longest article (184 pages, 4 authors) is
%%% that with BibTeX citation label
%%% Vanhove:1989:SSS, and the second longest (148
%%% pages, 1 author) is that with label
%%% Lowdin:1965:QGA.
%%%
%%% There are 11 full articles authored by
%%% Per-Olov Lowdin, only two of them with
%%% co-authors; they total 556 pages, or an
%%% average of 50 pages/article.
%%%
%%% There are 686 different authors. The article
%%% counts of the most frequent authors (of three
%%% or more articles, considering only family
%%% names) are:
%%%
%%% 106 Anonymous 5 J{\o}rgensen 4 Morinaga
%%% 37 Lowdin 5 Sabin 4 Ogasawara
%%% 16 Adachi 5 Uda 4 Paldus
%%% 8 Tanaka 4 Bartlett 4 Persson
%%% 8 Wilson 4 Bastug 4 Varga
%%% 7 Nakamatsu 4 Daudel 3 Anton
%%% 6 Mukoyama 4 Ellis 3 Barone
%%% 6 Onoe 4 Fricke 3 Basu
%%% 6 Sekine 4 Hirata 3 Berthier
%%% 5 Carb{\'o} 4 Matsen 3 Besal{\'u}
%%% 3 Bishop 3 Mishra 3 Sepp
%%% 3 Diercksen 3 Nesbet 3 Smeyers
%%% 3 Green 3 Oddershede 3 Wakita
%%% 3 Ishii 3 Pullman 3 Yamaguchi
%%% 3 Karwowski 3 Ruedenberg 3 {\AA}gren
%%%
%%% About half of the articles (247) are long
%%% reviews, averaging 42 pages, and have their
%%% own tables of contents which are reproduced
%%% in tableofcontents strings in the BibTeX
%%% entries below, to enhance keyword searching.
%%% Most of these came from the OCR data,
%%% although for a few recent volumes, such data
%%% was found in some of the electronic
%%% databases.
%%%
%%% Numerous errors in the sources noted above
%%% have been corrected. Spelling has been
%%% verified with the UNIX spell and GNU ispell
%%% programs using the exception dictionary
%%% stored in the companion file with extension
%%% .sok.
%%%
%%% BibTeX citation tags are uniformly chosen
%%% as name:year:abbrev, where name is the
%%% family name of the first author or editor,
%%% year is a 4-digit number, and abbrev is a
%%% 3-letter condensation of important title
%%% words. Citation tags were automatically
%%% generated by software developed for the
%%% BibNet Project.
%%%
%%% In this bibliography, entries are sorted in
%%% publication order within each journal,
%%% using bibsort -byvolume.
%%%
%%% The checksum field above contains a CRC-16
%%% checksum as the first value, followed by the
%%% equivalent of the standard UNIX wc (word
%%% count) utility output of lines, words, and
%%% characters. This is produced by Robert
%%% Solovay's checksum utility.",
%%% }
%%% ====================================================================
@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"
}
%%% ====================================================================
%%% Acknowledgement abbreviations:
@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|http://www.math.utah.edu/~beebe/|"}
%%% ====================================================================
%%% Journal abbreviations:
@String{j-ADV-QUANTUM-CHEM = "Advances in Quantum Chemistry"}
%%% ====================================================================
%%% Publisher abbreviations:
@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"}
%%% ====================================================================
%%% Bibliography entries, in ascending year order, alphabetical by
%%% citation label within each (e.g., with "bibsort -byyear"):
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603731",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603743",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603755",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603767",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603779",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603780",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603792",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603809",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
nhfb-allref.bib",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603810",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603822",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1964:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "iv--iv",
year = "1964",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603706",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1964:CV,
author = "Anonymous",
title = "Contributors to the Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "1",
pages = "??--??",
year = "1964",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603688",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
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URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603718",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860372X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600702",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600714",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600726",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600738",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860074X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600751",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600763",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600775",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1965:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "iv--iv",
year = "1965",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600672",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1965:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "2",
pages = "??--??",
year = "1965",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600659",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600684",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600696",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600854",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600866",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600878",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860088X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600891",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600908",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860091X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600921",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600933",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1967:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "3",
pages = "iv--iv",
year = "1967",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600817",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
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URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600842",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600799",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
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URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600829",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600830",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603895",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603901",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603913",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603925",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603937",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603949",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603950",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603962",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603974",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1968:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "iv--iv",
year = "1968",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860386X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1968:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "4",
pages = "??--??",
year = "1968",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603846",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603871",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603883",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603354",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603366",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603378",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860338X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
note = "Contribution to {Professor Ivar Waller}'s 70-Year
Anniversary Volume.",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603391",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603408",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860341X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603421",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603433",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1970:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "iv--iv",
year = "1970",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603329",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1970:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "5",
pages = "??--??",
year = "1970",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603305",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603330",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603342",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605419",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605420",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605432",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605444",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605456",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605468",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860547X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605481",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605493",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860550X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605511",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1972:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "iv--iv",
year = "1972",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605389",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1972:CV,
author = "Anonymous",
title = "Contributors to This Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "6",
pages = "??--??",
year = "1972",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605365",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605390",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605407",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605584",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605596",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
nhfb-allref.bib",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605602",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605614",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
nhfb-allref.bib",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605626",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605638",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860564X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605651",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605663",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605675",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605687",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605699",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605705",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1973:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "iv--iv",
year = "1973",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605559",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1973:CV,
author = "Anonymous",
title = "Contributors to This Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "7",
pages = "??--??",
year = "1973",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605535",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605560",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605572",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600581",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600593",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860060X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600611",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600623",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600635",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1974:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "8",
pages = "iv--iv",
year = "1974",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600544",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600556",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600568",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600386",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600398",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600404",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600416",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600428",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1975:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "9",
pages = "iv--iv",
year = "1975",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600350",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600362",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600374",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605778",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860578X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605791",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605808",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860581X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605821",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1977:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "iv--iv",
year = "1977",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605742",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1977:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "10",
pages = "??--??",
year = "1977",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605729",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605754",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605766",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602324",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602336",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602348",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860235X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602361",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602373",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602385",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602397",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
nhfb-allref.bib",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602403",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602415",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602427",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1978:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "11",
pages = "iv--iv",
year = "1978",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602294",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602300",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602312",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603123",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603135",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603147",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603159",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603160",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603172",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603184",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1980:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "iv--iv",
year = "1980",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603093",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1980:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "12",
pages = "??--??",
year = "1980",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860307X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860310X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603111",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602919",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602920",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602932",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602944",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1981:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "iv--iv",
year = "1981",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602889",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1981:CVa,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "13",
pages = "??--??",
year = "1981",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602865",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602890",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602907",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603251",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603263",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603275",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603287",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1981:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "iv--iv",
year = "1981",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603226",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1981:CVb,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "14",
pages = "??--??",
year = "1981",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603202",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603238",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860324X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601215",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601227",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601239",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601240",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601252",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1982:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "vii--vii",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601197",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1982:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "iv--iv",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601185",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1982:Ea,
author = "Anonymous",
title = "Editors",
journal = j-ADV-QUANTUM-CHEM,
volume = "15",
pages = "??--??",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601161",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601203",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603500",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603512",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603524",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603536",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603548",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1982:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "vii--viii",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603482",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1982:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "iv--iv",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603470",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1982:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "16",
pages = "??--??",
year = "1982",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603457",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603494",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603019",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603020",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603032",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603044",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603056",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1985:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "vii--vii",
year = "1985",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602993",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1985:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "iv--iv",
year = "1985",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602981",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1985:CV,
author = "Anonymous",
title = "Contributors to this Volume",
journal = j-ADV-QUANTUM-CHEM,
volume = "17",
pages = "??--??",
year = "1985",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608602968",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603007",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600477",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600489",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600490",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600507",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600519",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1986:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "18",
pages = "iv--iv",
year = "1986",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600453",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600465",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606139",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606140",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606152",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606164",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606176",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606188",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1988:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "ix--x",
year = "1988",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606103",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1988:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "iv--iv",
year = "1988",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606097",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1988:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "19",
pages = "??--??",
year = "1988",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606073",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606127",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606115",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606267",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606279",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606280",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606292",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606309",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606255",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1989:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "ix--x",
year = "1989",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606231",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1989:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "iv--iv",
year = "1989",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860622X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1989:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "20",
pages = "??--??",
year = "1989",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606206",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606243",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605882",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605894",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605900",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605912",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605924",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605936",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605948",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860595X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605961",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605973",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605985",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605997",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606000",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606012",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606024",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606036",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608606048",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860605X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1990:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "xi--xii",
year = "1990",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605870",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1990:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "iv--iv",
year = "1990",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605869",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1990:EB,
author = "Anonymous",
title = "Edited Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "21",
pages = "??--??",
year = "1990",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608605845",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603615",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603627",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603639",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603640",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603652",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603664",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1991:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "vii--vii",
year = "1991",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603597",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1991:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "iv--iv",
year = "1991",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603585",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1991:EB,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "22",
pages = "??--??",
year = "1991",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603561",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608603603",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600283",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600295",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600301",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600313",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
journalabr = "Advan Quantum Chem",
tableofcontents = "Introduction 206 \\
Comparison of Moller-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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600325",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1992:Ca,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "vii--vii",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860026X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1992:CPa,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "iv--iv",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600258",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1992:EBa,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "23",
pages = "??--??",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600234",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600271",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601008",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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;
http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860101X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601021",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCLC Contents1st database; OCR scan conversion; Science
Citation Index database (1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608601033",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1992:Cb,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "vii--vii",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600982",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1992:CPb,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "iv--iv",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600970",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1992:EBb,
author = "Anonymous",
title = "Editorial Board",
journal = j-ADV-QUANTUM-CHEM,
volume = "24",
pages = "??--??",
year = "1992",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600957",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600994",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600179",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600180",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600192",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600209",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion; Science Citation Index database
(1980--2000)",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600210",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
OCR scan conversion",
acknowledgement = ack-nhfb,
}
@Article{Anonymous:1994:AE,
author = "Anonymous",
title = "Advisory Editors",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "??--??",
year = "1994",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276",
URL = "http://www.sciencedirect.com/science/article/pii/S006532760860012X",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1994:C,
author = "Anonymous",
title = "Contributors",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "vii--vii",
year = "1994",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600155",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@Article{Anonymous:1994:CP,
author = "Anonymous",
title = "Copyright page",
journal = j-ADV-QUANTUM-CHEM,
volume = "25",
pages = "iv--iv",
year = "1994",
CODEN = "AQCHA9",
DOI = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
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URL = "http://www.sciencedirect.com/science/article/pii/S0065327608600143",
acknowledgement = ack-nhfb,
ajournal = "Adv. Quantum Chem.",
fjournal = "Advances in Quantum Chemistry",
}
@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 = "http://dx.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 = "http://www.math.utah.edu/pub/tex/bib/advquantumchem.bib;
http://www.sciencedirect.com/science/bookseries/00653276;
OCR scan conversion",
URL = "http://www.sciencedir