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Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
Egil A. Hylleraas The Schrödinger Two-Electron Atomic
Problem . . . . . . . . . . . . . . . . 1--33
J. C. Slater Energy Band Calculations by the
Augmented Plane Wave Method . . . . . . 35--58
F. A. Matsen Spin-Free Quantum Chemistry . . . . . . 59--114
R. Daudel On the Basis of the Main Methods of
Calculating Molecular Electronic Wave
Functions . . . . . . . . . . . . . . . 115--143
Sadhan Basu Theory of Solvent Effects on Molecular
Electronic Spectra . . . . . . . . . . . 145--169
Peter G. Lykos The Pi-Electron Approximation . . . . . 171--201
Y. I'Haya Recent Developments in the Generalized
Hückel Method . . . . . . . . . . . . . . 203--240
G. G. Hall Accuracy of Calculated Atomic and
Molecular Properties . . . . . . . . . . 241--254
J. O. Hirschfelder and
W. Byers Brown and
S. Epstein Recent Developments in Perturbation
Theory . . . . . . . . . . . . . . . . . 255--374
Anonymous Author Index . . . . . . . . . . . . . . 375--381
Anonymous Subject Index . . . . . . . . . . . . . 382--385
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
S. F. Boys and
P. Rajagopal Quantum Calculations, Which are
Accumulative in Accuracy, Unrestricted
in Expansion Functions, and Economical
in Computation . . . . . . . . . . . . . 1--24
Inga Fischer-Hjalmars Zero Differential Overlap in
$\pi$-Electron Theories . . . . . . . . 25--46
S. M. Blinder Theory of Atomic Hyperfine Structure . . 47--91
R. McWeeny and
E. Steiner The Theory of Pair-Correlated Wave
Functions . . . . . . . . . . . . . . . 93--117
Laurens Jansen 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 . . . . . . . . . . . . . . 119--194
Herbert Jehle Charge Fluctuation Interactions in
Molecular Biophysics . . . . . . . . . . 195--212
Per-Olov Löwdin 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 . . . . . . . . . . 213--360
Anonymous Author Index . . . . . . . . . . . . . . 361--368
Anonymous Subject Index . . . . . . . . . . . . . 369--372
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--vii
Anonymous Contents of Previous Volumes . . . . . . xiii--xvi
R. K. Nesbet Approximate Hartree-Fock Calculations on
Small Molecules . . . . . . . . . . . . 1--24
David M. Bishop Single-Center Molecular Wave Functions 25--59
Frank E. Harris Molecular Orbital Theory . . . . . . . . 61--127
H. Margenau and
J. Stamper Nonadditivity of Intermolecular Forces 129--160
R. Daudel Quantum Theory of Chemical Reactivity 161--208
S. Brato\vz Electronic Theories of Hydrogen Bonding 209--237
Kimio Ohno Molecular Orbital Calculations of $\pi$
Electron Systems . . . . . . . . . . . . 239--322
Per-Olov Löwdin Quantum Theory of Time-Dependent
Phenomena Treated by the Evolution
Operator Technique . . . . . . . . . . . 323--381
Anonymous Author Index . . . . . . . . . . . . . . 383--388
Anonymous Subject Index . . . . . . . . . . . . . 389--392
Anonymous List of Contributors . . . . . . . . . . v--vi
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
Anonymous Contents of Previous Volumes . . . . . . xiii--xiv
Bela A. Lengyel Functional Analysis for Quantum
Theorists . . . . . . . . . . . . . . . 1--82
A. J. Coleman The Symmetric Group Made Easy . . . . . 83--108
Donald H. Kobe Field Theoretic Approach to Atomic
Helium . . . . . . . . . . . . . . . . . 109--140
T. M. Bieniewski and
T. K. Krueger and
S. J. Czyzak Atomic Intensities: A Comparison of
Theoretical and Experimental $f$-Values
for Zn I, Cd I, and Hg I . . . . . . . . 141--152
Lionel Goodman and
Bernard J. Laurenzi Probability of Singlet-Triplet
Transitions . . . . . . . . . . . . . . 153--169
J. P. Dahl and
C. J. Ballhausen Molecular Orbital Theories of Inorganic
Complexes . . . . . . . . . . . . . . . 170--226
Masao Kotani Paramagnetic Properties and Electronic
Structure of Iron in Heme Proteins . . . 227--266
Alberte Pullman and
Bernard Pullman Aspects of the Electronic Structure of
the Purine and Pyrimidine Bases of the
Nucleic Acids and of Their Interactions 267--325
Anonymous Author Index . . . . . . . . . . . . . . 327--331
Anonymous Subject Index . . . . . . . . . . . . . 332--334
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Contents of Previous Volumes . . . . . . xiii--xv
R. Daudel Some Aspects of the Quantum Theory of
Photochemical Reactivity of Organic
Molecules . . . . . . . . . . . . . . . 1--26
M. J. Feinberg and
Klaus Ruedenberg and
Ernest L. Mehler The Origin of Binding and Antibinding in
the Hydrogen Molecule-Ion . . . . . . . 27--98
W\lodzimierz Ko\los Adiabatic Approximation and Its Accuracy 99--133
E. B. Nikitin The Theory of Nonadiabatic Transitions:
Recent Development with Exponential
Models . . . . . . . . . . . . . . . . . 135--184
Per-Olov Löwdin On the Nonorthogonality Problem . . . . 185--199
W. A. Bingel and
W. Kutzelnigg Symmetry Properties of Reduced Density
Matrices and Natural $p$-States . . . . 201--218
D. J. Klein and
C. H. Carlisle and
F. A. Matsen Symmetry Adaptation to Sequences of
Finite Groups . . . . . . . . . . . . . 219--260
Arnold C. Wahl and
G. Das The Method of Optimized Valence
Configurations: A Reasonable Application
of The Multiconfiguration
Self-Consistent-Field Technique to the
Quantitative Description of Chemical
Bonding . . . . . . . . . . . . . . . . 261--296
Anonymous Author Index . . . . . . . . . . . . . . 297--301
Anonymous Subject Index . . . . . . . . . . . . . 302--303
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xi
Anonymous Contents of Previous Volumes . . . . . . xii--xvi
John C. Slater Statistical Exchange-Correlation in the
Self-Consistent Field . . . . . . . . . 1--92
Claude Aslangul and
Raymond Constanciel and
Raymond Daudel and
Philemon Kottis Aspects of the Localizability of
Electrons in Atoms and Molecules: Loge
Theory and Related Methods . . . . . . . 93--141
Dennis J. Caldwell and
Henry Eyring Magnetic Circular Dichroism and
Diamagnetic Molecules . . . . . . . . . 143--158
Sadhan Basu and
Purnendranath Sen Collective Electron Oscillation in
Pi-Electron Systems . . . . . . . . . . 159--175
Hiroshi Fujimoto and
Kenichi Fukui Molecular Orbital Theory of Chemical
Reactions . . . . . . . . . . . . . . . 177--201
Bruno Linder and
David A. Rabenold Unified Treatment of van der Waals
Forces between Two Molecules of
Arbitrary Sizes and Electron
Delocalizations . . . . . . . . . . . . 203--233
Ernest R. Davidson Natural Orbitals . . . . . . . . . . . . 235--266
Klaus Ruedenberg and
Ronald D. Poshusta Matrix Elements and Density Matrices for
Many-Electron Spin Eigenstates Built
from Orthonormal Orbitals . . . . . . . 267--298
F. Weinhold Upper and Lower Bounds to
Quantum-Mechanical Properties . . . . . 299--331
Ralph E. Christoffersen \em Ab Initio Calculations on Large
Molecules . . . . . . . . . . . . . . . 333--393
Anonymous Author Index . . . . . . . . . . . . . . 395--408
Anonymous Subject Index . . . . . . . . . . . . . 409--413
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Contents of Previous Volumes . . . . . . xiii--xvi
E. O. Steinborn and
K. Ruedenberg Rotation and Translation of Regular and
Irregular Solid Spherical Harmonics . . 1--81
B. O. Steinborn Molecular Integrals between Real and
between Complex Atomic Orbitals . . . . 83--112
G. A. Gallup The Symmetric Groups and Calculation of
Energies of $n$-Electron Systems in Pure
Spin States . . . . . . . . . . . . . . 113--141
Keith H. Johnson Scattered-Wave Theory of the Chemical
Bond . . . . . . . . . . . . . . . . . . 143--185
Sigeru Huzinaga and
Denis McWilliams and
Antonio A. Cantu Projection Operators in Hartree-Fock
Theory . . . . . . . . . . . . . . . . . 187--220
A. E. S. Green An Analytic Independent Particle Model
for Atoms. I. Initial Studies . . . . . 221--262
J. N. Bass and
A. E. S. Green and
J. H. Wood An Analytic Independent Particle Model
for Atoms. II. Modified Hartree-Fock
Calculations for Atoms . . . . . . . . . 263--275
R. A. Berg and
A. E. S. Green An Analytic Independent Particle Model
for Atoms. III. Ionization of Rare Gas
Atoms by Electrons in the Born
Approximation . . . . . . . . . . . . . 277--288
A. T. Amos and
B. L. Burrows Dipole Moments and Polarizabilities . . 289--313
A. C. Hurley Thermochemistry in the Hartree-Fock
Approximation . . . . . . . . . . . . . 315--334
Robert Rein On Physical Properties and Interactions
of Polyatomic Molecules: With
Application to Molecular Recognition in
Biology . . . . . . . . . . . . . . . . 335--396
János J. Ladik Quantum Theory of DNA: Summary of
Results and Study Program . . . . . . . 397--445
Anonymous Author Index . . . . . . . . . . . . . . 447--454
Anonymous Subject Index . . . . . . . . . . . . . 455--457
Anonymous List of Contributors . . . . . . . . . . ix--ix
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Contents of Previous Volumes . . . . . . xiii--xvii
J. Serre Symmetry Groups of Nonrigid Molecules 1--36
William I. Salmon Genealogical Electronic Spin
Eigenfunctions and Antisymmetric
Many-Electron Wavefunctions Generated
Directly from Young Diagrams . . . . . . 37--94
Giuseppe Del Re Current Problems and Perspectives in the
MO--LCAO Theory of Molecules . . . . . . 95--136
Christian Klixbüll Jòrgensen Photoelectron Spectra Showing Relaxation
Effects in the Continuum and
Electrostatic and Chemical Influences of
the Surrounding Atoms . . . . . . . . . 137--182
G. Berthier Some Recent Developments in the Theory
of Coordination Compounds of Metals . . 183--230
David A. Micha Effective Hamiltonian Methods for
Molecular Collisions . . . . . . . . . . 231--287
Anonymous Subject Index . . . . . . . . . . . . . 289--291
Anonymous List of Contributors . . . . . . . . . . vii--viii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Brian O'Leary and
Brian J. Duke and
James E. Eilers Utilization of Transferability in
Molecular Orbital Theory . . . . . . . . 1--67
Sigrid D. Peyerimhoff and
Robert J. Buenker A Series of Electronic Spectral
Calculations Using Nonempirical CI
Techniques . . . . . . . . . . . . . . . 69--104
J. Paldus and
J. \vCí\vzek Time-Independent Diagrammatic Approach
to Perturbation Theory of Fermion
Systems . . . . . . . . . . . . . . . . 106--197
William A. Lester, Jr. Coupled-Channel Studies of Rotational
and Vibrational Energy Transfer by
Collision . . . . . . . . . . . . . . . 199--214
R. K. Nesbet Theory of Low Energy Electron Scattering
by Complex Atoms . . . . . . . . . . . . 215--297
Anonymous Subject Index . . . . . . . . . . . . . 299--300
Anonymous Contents of Previous Volumes . . . . . . 301--304
Anonymous List of Contributors . . . . . . . . . . ix--ix
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Philip Coppens and
Edwin D. Stevens Accurate X-Ray Diffraction and Quantum
Chemistry: The Study of Charge Density
Distributions . . . . . . . . . . . . . 1--35
Per Kaijser and
Vedene H. Smith. Jr. Evaluation of Momentum Distributions and
Compton Profiles for Atomic and
Molecular Systems . . . . . . . . . . . 37--76
Hans Kleinpoppen Analysis of Electron--Atom Collisions 77--141
Jacob Katriel and
Ruben Pauncz Theoretical Interpretation of Hund's
Rule . . . . . . . . . . . . . . . . . . 143--185
B. H. Brandow Linked-Cluster Perturbation Theory for
Closed- and Open-Shell Systems . . . . . 187--249
Bernard Pullman Quantum-Mechanical Approach to the
Conformational Basis of Molecular
Pharmacology . . . . . . . . . . . . . . 251--328
Anonymous Subject Index . . . . . . . . . . . . . 329--333
Anonymous Contents of Previous Volumes . . . . . . 335--338
Anonymous List of Contributors . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
R. A. Bonham and
J. S. Lee and
R. Kennerly and
W. St. John Experimental Measurements of Charge and
Momentum Densities, Generalized
Oscillator Strengths, and Excitation
Frequencies . . . . . . . . . . . . . . 1--32
Sadhan Basu Convergence Limit in the Electronic
Spectra of Linear Polyenes . . . . . . . 33--49
Christian Klixbüll Jòrgensen Kossel Isoelectronic Series and
Photoelectron Spectra . . . . . . . . . 51--91
Dennis Caldwell and
Henry Eyring Localized Orbitals in Spectroscopy . . . 93--114
Eolo Scrocco and
Jacopo Tomasi Electronic Molecular Structure,
Reactivity and Intermolecular Forces: An
Euristic Interpretation by Means of
Electrostatic Molecular Potentials . . . 116--193
Tokio Yamabe and
Akitomo Tachibana and
Kenichi Fukui Complex Eigenvalue Problems in Atoms and
Molecules . . . . . . . . . . . . . . . 195--221
F. A. Matsen The Unitary Group and the Many-Body
Problem . . . . . . . . . . . . . . . . 223--250
G. Drukarev The Zero-Range Potential Model and Its
Application in Atomic and Molecular
Physics . . . . . . . . . . . . . . . . 251--274
J. Oddershede Polarization Propagator Calculations . . 275--352
Pekka Pyykkö Relativistic Quantum Chemistry . . . . . 353--409
Gunnar Sperber Fundamentals of Equilibrium
Thermodynamics and Statistical Mechanics 411--478
Anonymous Subject Index . . . . . . . . . . . . . 479--482
Anonymous Contents of Previous Volumes . . . . . . 483--487
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
David M. Bishop and
Lap M. Cheung Accurate One- and Two-Electron Diatomic
Molecular Calculations . . . . . . . . . 1--42
Y. J. I'Haya and
Tetsuo Morikawa Variational Approach to Orthogonality
and Normality of Basis Ket-Vectors . . . 43--63
Jean-Marie André Quantum Mechanical Methods for Regular
Polymers . . . . . . . . . . . . . . . . 65--102
M. Simonetta and
A. Gavezzotti The Cluster Approach in Theoretical
Study of Chemisorption . . . . . . . . . 103--158
Ramon Carbó and
Odd Gropen Open Shell SCF Theory: An \em ab Initio
Study of Some Interstellar Molecules . . 159--187
István Mayer The Spin-Projected Extended Hartree-Fock
Method . . . . . . . . . . . . . . . . . 189--262
Per-Olov Löwdin Molecular Structure Calculations . . . . 263--316
Anonymous Index . . . . . . . . . . . . . . . . . 317--320
Anonymous Contents of Previous Volumes . . . . . . 321--325
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Y. Öhrn and
G. Born Molecular Electron Propagator Theory and
Calculations . . . . . . . . . . . . . . 1--88
Zden\vek Slanina Chemical Isomerism and Its Contemporary
Theoretical Description . . . . . . . . 89--153
B. Klahn Review of the Linear Independence
Properties of Infinite Sets of Functions
Used in Quantum Chemistry . . . . . . . 155--209
Ji-Min Yan (Chi-Min Yen) Symmetry Rules in the Graph Theory of
Molecular Orbitals . . . . . . . . . . . 211--241
Anonymous Index . . . . . . . . . . . . . . . . . 243--245
Anonymous Contents of Previous Volumes . . . . . . 246--251
Anonymous List of Contributors . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Eugene S. Kryachko Symmetry Properties of Reduced Density
Matrices . . . . . . . . . . . . . . . . 1--61
R. F. W. Bader and
T. T. Nguyen-Dang Quantum Theory of Atoms in Molecules ---
Dalton Revisited . . . . . . . . . . . . 63--124
K. V. Dinesha and
S. Rettrup and
C. R. Sarma Group Theoretical Techniques and the
Many-Electron Problem . . . . . . . . . 125--168
Curtis L. Shoemaker and
Robert E. Wyatt Feshbach Resonances in Chemical
Reactions . . . . . . . . . . . . . . . 169--240
Anonymous Index . . . . . . . . . . . . . . . . . 241--242
Anonymous Contents of Previous Volumes . . . . . . 243--248
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
M. V. Basilevsky and
V. M. Ryaboy Quantum Dynamics of Linear Triatomic
Reactions . . . . . . . . . . . . . . . 1--83
I. B. Bersuker and
V. Z. Polinger Vibronic Interactions and the
Jahn-Teller Effect . . . . . . . . . . . 85--160
Miklós Kertész Electronic Structure of Polymers . . . . 161--214
Ramon Carbó and
Llorenç Domingo and
Josep-Jordi Peris Elementary Unitary MO Transformations
and SCF Theory . . . . . . . . . . . . . 215--265
Anonymous Index . . . . . . . . . . . . . . . . . 267--272
Anonymous Contents of Previous Volumes . . . . . . 273--277
Anonymous Contributors . . . . . . . . . . . . . . vii--viii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Inga Fischer-Hjalmars and
Anita Henriksson-Enflo Metals in Biology: An Attempt at
Classification . . . . . . . . . . . . . 1--41
A. Dedieu and
M.-M. Rohmer and
A. Veillard Ab initio Calculations of
Metalloporphyrins . . . . . . . . . . . 43--95
D. P. Craig and
T. Thirunamachandran Radiation Molecule Interactions in
Chemical Physics . . . . . . . . . . . . 97--160
A. A. Ovchinnikov and
M. Ya. Ovchinnikova Problems of Nonlinear Radiationless
Processes in Chemistry . . . . . . . . . 161--227
G. A. Gallup and
R. L. Vance and
J. R. Collins and
J. M. Norbeck Practical Valence-Bond Calculations . . 229--272
Anonymous Index . . . . . . . . . . . . . . . . . 273--280
Anonymous Contents of Previous Volumes . . . . . . 281--285
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Georges Leroy The Theoretical Approach to Some
Chemical Problems . . . . . . . . . . . 1--95
Eugene S. Kryachko and
Toshikatsu Koga Modern Aspects of Diatomic Interaction
Theory . . . . . . . . . . . . . . . . . 97--223
Jean-Louis Calais Gap Equations and Instabilities for
Extended Systems . . . . . . . . . . . . 225--250
Kazuyoshi Tanaka and
Tokio Yamabe Electronic Structure of Conductive
Conjugated Systems and Their
Physicochemical Properties . . . . . . . 251--284
Per-Olov Löwdin Some Aspects on the Hamiltonian and
Liouvillian Formalism, the Special
Propagator Methods, and the Equation of
Motion Approach . . . . . . . . . . . . 285--334
Anonymous Index . . . . . . . . . . . . . . . . . 335--338
Anonymous Contents of Previous Volumes . . . . . . 339--344
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . vii--viii
I. B. Bersuker and
I. Ya. Ogurtsov The Jahn-Teller Effect in Dipole
(Multipole) Moments and Polarizabilities
of Molecules . . . . . . . . . . . . . . 1--84
Josef S. Kwiatkowski and
Theresa Julia Zielinski and
Robert Rein Quantum-Mechanical Prediction of
Tautomeric Equilibria . . . . . . . . . 85--130
W. J. Briels and
A. P. J. Jansen and
A. Vanderavoird Dynamics of Molecular Crystals . . . . . 131--206
Mark R. Hoffmann and
Henry F. Schaefer III A Full Coupled-Cluster Singles, Doubles,
and Triples Model for the Description of
Electron Correlation . . . . . . . . . . 207--279
Stanislaw A. Kucharski and
Rodney J. Bartlett Fifth-Order Many-Body Perturbation
Theory and Its Relationship to Various
Coupled-Cluster Approaches . . . . . . . 281--344
Anonymous Index . . . . . . . . . . . . . . . . . 345--350
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Announcement of New Format . . . . . . . xiii--xiii
B. G. Adams and
J. \vCí\vzek and
J. Paldus Lie Algebraic Methods and Their
Applications to Simple Quantum Systems 1--85
Per-Olov Löwdin 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 . . . . . . . . . . . . . 87--138
Walter C. Ermler and
Richard B. Ross and
Phillip A. Christiansen Spin-Orbit Coupling and Other
Relativistic Effects in Atoms and
Molecules . . . . . . . . . . . . . . . 139--182
Trygve Helgaker and
Poul Jòrgensen Analytical Calculation of Geometrical
Derivatives in Molecular Electronic
Structure Theory . . . . . . . . . . . . 183--245
B\vretislav Friedrich and
Zden\vek Havlas and
Zden\vek Herman and
Rudolf Zahradník Theoretical Studies of Reaction
Mechanisms in Chemistry . . . . . . . . 247--288
I. G. Kaplan and
V. N. Smutny $\beta$-Decay-Induced Rearrangement of
the Molecular Electron Shell and the
Problem of Determining the Neutrino Rest
Mass . . . . . . . . . . . . . . . . . . 289--348
Anonymous Index . . . . . . . . . . . . . . . . . 349--365
Anonymous Contributors . . . . . . . . . . . . . . ix--x
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
Anonymous Announcement of New Format . . . . . . . xiii--xiii
M. A. Van Hove and
S.-W. Wang and
D. F. Ogletree and
G. A. Somorjai The State of Surface Structural
Chemistry: Theory, Experiment and
Results . . . . . . . . . . . . . . . . 1--184
Per-Olov Löwdin and
Piotr Froelich and
Manoj Mishra 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 185--237
John D. Head and
Michael C. Zerner Newton Based Optimization Methods for
Obtaining Molecular Conformation . . . . 239--290
Debashis Mukherjee and
Sourav Pal Use of Cluster Expansion Methods in the
Open-Shell Correlation Problem . . . . . 291--373
Ramon Carbó and
Joan Miró and
Llorenç Domingo and
Juan J. Novoa Jacobi Rotations: A General Procedure
for Electronic Energy Optimization . . . 375--441
Anonymous Index . . . . . . . . . . . . . . . . . 443--453
Anonymous Contributors . . . . . . . . . . . . . . xi--xii
Samuel B. Trickey Introduction . . . . . . . . . . . . . . 1--5
P. C. Hohenberg and
Walter Kohn and
L. J. Sham The Beginnings and Some Thoughts on the
Future . . . . . . . . . . . . . . . . . 7--26
John E. Harriman Density and Density Matrices in Density
Functional Theory . . . . . . . . . . . 27--46
Eduardo V. Ludeña and
Jaime Keller Density Matrix Foundations of Density
Functional Theory: The Importance of
Pure-State $N$-Representability in the
Derivation of Extended Kohn-Sham
Equations . . . . . . . . . . . . . . . 47--67
Mel Levy Constrained-Search Formulation and
Recent Coordinate Scaling in
Density-Functional Theory . . . . . . . 69--95
M. Schlüter and
L. J. Sham Density-Functional Theory of the Band
Gap . . . . . . . . . . . . . . . . . . 97--112
John P. Perdew Size-Consistency, Self-Interaction
Correction, and Derivative Discontinuity
in Density Functional Theory . . . . . . 113--134
L. N. Oliveira Density Functional Treatment of Excited
States . . . . . . . . . . . . . . . . . 135--154
Mark S. Hybertsen and
Steven G. Louie Self-Energy Approach to Quasiparticle
Energies Using a Density Functional
Treatment of Dielectric Screening . . . 155--174
David C. Langreth and
S. H. Vosko Response Functions and Nonlocal
Approximations . . . . . . . . . . . . . 175--199
Leonard Kleinman and
Viraht Sahni Density-Gradient Expansions . . . . . . 201--234
G. Vignale and
Mark Rasolt and
D. J. W. Geldart Magnetic Fields and Density Functional
Theory . . . . . . . . . . . . . . . . . 235--253
E. K. U. Gross and
W. Kohn Time-Dependent Density Functional Theory 255--291
Weitao Yang Integral Formulation of Density
Functional Theory . . . . . . . . . . . 293--302
Jerzy Cioslowski Density Functional Reformulation of
Molecular Orbital Theories . . . . . . . 303--316
B. I. Dunlap and
N. Rösch The Gaussian-Type Orbitals Density
Functional Approach to Finite Systems 317--339
Roy G. Gordon and
Richard LeSar Local Density Functional Theories of
Ionic and Molecular Solids . . . . . . . 341--363
R. C. Albers and
A. M. Boring and
J. C. Boettger LDA Applications to the Properties of
Periodic Systems . . . . . . . . . . . . 365--398
Anonymous Index . . . . . . . . . . . . . . . . . 399--405
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
George G. Hall The Lennard-Jones Paper of 1929 and the
Foundations of Molecular Orbital Theory 1--6
Horacio Grinberg and
Julio Marañon The Feynman Path Integral Formalism:
Atomic and Molecular Electronic
Structure . . . . . . . . . . . . . . . 7--123
D. E. Ellis and
J. Guo and
H.-P. Cheng and
J. J. Low Transition Metal Clusters: Electronic
Structure and Interaction with Hydrogen
and Oxides . . . . . . . . . . . . . . . 125--165
Jan Geertsen and
Steffen Eriksen and
Jens Oddershede Some Aspects of the Coupled Cluster
Based Polarization Propagator Method . . 167--209
Shridhar R. Gadre and
Rajeev K. Pathak Bounds to Atomic and Molecular Energy
Functionals . . . . . . . . . . . . . . 211--300
Jan Almlöf and
Peter R. Taylor Atomic Natural Orbital (ANO) Basis Sets
for Quantum Chemical Calculations . . . 301--373
Anonymous Index . . . . . . . . . . . . . . . . . 375--385
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Hans Ågren and
Amary Cesar and
Christoph-Maria Liegener Theory of Molecular Auger Spectra . . . 1--82
Per-Olov Löwdin On Linear Algebra, the Least Square
Method, and the Search for Linear
Relations by Regression Analysis in
Quantum Chemistry and Other Sciences . . 83--126
J. D. Louck and
L. C. Biedenharn Canonical and Noncanonical Methods in
Applications of Group Theory to Physical
Problems . . . . . . . . . . . . . . . . 127--204
Jürgen Gauss and
Dieter Cremer Analytical Energy Gradients in
Mòller-Plesset Perturbation and Quadratic
Configuration Interaction Methods:
Theory and Application . . . . . . . . . 205--299
A. B. Sannigrahi \em Ab Initio Molecular Orbital
Calculations of Bond Index and Valency 301--351
Anonymous Index . . . . . . . . . . . . . . . . . 353--363
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
Yves G. Smeyers Introduction to Group Theory for
Non-Rigid Molecules . . . . . . . . . . 1--77
Per-Olov Löwdin and
István Mayer Some Studies of the General Hartree-Fock
Method . . . . . . . . . . . . . . . . . 79--114
Ramon Carbó and
Emili Besalú Many Center AO Integral Evaluation Using
Cartesian Exponential Type Orbitals
(CETOs) . . . . . . . . . . . . . . . . 115--237
Sherif El-Basil and
Milan Randi\'c Equivalence of Mathematical Objects of
Interest in Chemistry and Physics . . . 239--290
Anonymous Index . . . . . . . . . . . . . . . . . 291--298
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
David M. Bishop Aspects of Non-Linear Optical
Calculations . . . . . . . . . . . . . . 1--45
P. P. Schmidt The Mechanics of Ionic Motion in
Molecular Channels . . . . . . . . . . . 47--139
Peter M. W. Gill Molecular Integrals over Gaussian Basis
Functions . . . . . . . . . . . . . . . 141--205
Wolfgang Förner Soliton Dynamics in trans-Polyacetylene 207--252
Ramon Carbó and
Blanca Calabuig and
Leonel Vera and
Emili Besalú Molecular Quantum Similarity:
Theoretical Framework, Ordering
Principles, and Visualization Techniques 253--313
Anonymous Index . . . . . . . . . . . . . . . . . 315--320
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . ix--x
P. Lazzeretti and
M. Defranceschi and
G. Berthier Rototranslational and Virial Sum Rules
for Geometrical Derivatives of
Second-Order Properties and Nuclear
Electric Hypershieldings . . . . . . . . 1--34
Michaël Deleuze and
Joseph Delhalle and
Barry T. Pickup and
Jean-Louis Calais Size-Consistency and Size-Intensivity
Aspects of Many-Body Green's-Function
Calculations on Polymers:
Characterization of the Convergence of
Direct Lattice Self-Energy Summations 35--98
Sason Shaik and
Philippe C. Hiberty Valence Bond Mixing and Curve Crossing
Diagrams in Chemical Reactivity and
Bonding . . . . . . . . . . . . . . . . 99--163
Yi Luo and
Hans Ågren and
Poul Jòrgensen and
Kurt V. Mikkelsen Response Theory and Calculations of
Molecular Hyperpolarizabilities . . . . 165--237
Peter Raychev Quantum Groups: Application to Nuclear
and Molecular Spectroscopy . . . . . . . 239--357
Anonymous Index . . . . . . . . . . . . . . . . . 359--367
The Editors Apology . . . . . . . . . . . . . . . . viii--viii
Anonymous Contributors . . . . . . . . . . . . . . ix--ix
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . xi--xii
F. A. Matsen Freeon Dynamics: A Novel Theory of Atoms
and Molecules . . . . . . . . . . . . . 1--70
Hans Ågren and
Olav Vahtras and
Boris Minaev Response Theory and Calculations of
Spin-Orbit Coupling Phenomena in
Molecules . . . . . . . . . . . . . . . 71--162
Paul G. Mezey Functional Groups in Quantum Chemistry 163--222
Manoj K. Mishra and
Milan N. Medikeri Characterization of Shape and Auger
Resonances Using The Dilated One
Electron Propagator Method . . . . . . . 223--295
Bernd Engels and
Leif A. Eriksson and
Sten Lunell Recent Developments in Configuration
Interaction and Density Functional
Theory Calculations of Radical Hyperfine
Structure . . . . . . . . . . . . . . . 297--369
Per-Olov Löwdin Some Properties of Linear Functionals
and Adjoint Operators . . . . . . . . . 371--397
Anonymous Index . . . . . . . . . . . . . . . . . 399--407
Anonymous Contributors . . . . . . . . . . . . . . xii--xiv
Jacek Karwowski and
John R. Sabin Preface . . . . . . . . . . . . . . . . xv--xvi
Anonymous Conference Participants . . . . . . . . xvii--xviii
Geerd H. F. Diercksen Introductory Remarks . . . . . . . . . . xix--xix
Jacek Kobus Diatomic Molecules: Exact Solutions of
HF Equations . . . . . . . . . . . . . . 1--14
Xiangzhu Li and
Josef Paldus Perturbation Theory for Low-Spin
Open-Shell States . . . . . . . . . . . 15--32
C. Valdemoro and
L. M. Tel and
E. Pérez-Romero The Contracted Schrödinger Equation ---
Some Results . . . . . . . . . . . . . . 33--46
S. Wilson and
D. Moncrieff Distributed Gaussian Basis Sets: Some
Recent Results and Prospects . . . . . . 47--63
B. T. Sutcliffe The Nuclear Motion Problem in Molecular
Physics . . . . . . . . . . . . . . . . 65--80
F. Müller-Plathe Combining Quantum Chemistry and
Molecular Simulation . . . . . . . . . . 81--87
Kaline Coutinho and
Sylvio Canuto Solvent Effects from a Sequential
Monte-Carlo --- Quantum Mechanical
Approach . . . . . . . . . . . . . . . . 89--105
John R. Sabin Energy Deposition of Swift Alphas in
Neon: An Electron Nuclear Dynamics Study 107--118
Robert Moszynski and
Tino G. A. Heijmen and
Paul E. S. Wormer and
Ad van der Avoird Theoretical Modeling of Spectra and
Collisional Processes of Weakly
Interacting Complexes . . . . . . . . . 119--140
Mati Karelson Quantum Chemical Treatment of Molecules
in Condensed Disordered Media . . . . . 141--157
Dorota Bieli\'nska-W\ka\.z and
Jacek Karwowski Determining the Shapes of Molecular
Electronic Bands from Their Intensity
Distribution Moments . . . . . . . . . . 159--169
Tatiana Korona and
Robert Moszynski and
Bogumi\l Jeziorski Convergence of Symmetry-Adapted
Perturbation Theory for the Interaction
Between Helium Atoms and Between a
Hydrogen Molecule and a Helium Atom . . 171--188
M. Klobukowski and
G. H. F. Diercksen and
J. M. García de la Vega Electron Affinity of SF$_6$ . . . . . . 189--203
C. Lavín and
I. Martin The Oxonium Rydberg Radical: Electronic
Transitions . . . . . . . . . . . . . . 205--218
Borislava Batandjieva and
Ingrid Miadoková and
I. Cernu\vsák An \em ab initio Study of Four-Membered
Rings. Boranes HBXYBH; (X, Y = C, N, O) 219--234
Rudolf Janoschek SiN$_2$ and SiN$_4$ Molecules: An Ab
Initio Study of Molecular and Electronic
Structure, Stability, and IR Activity 235--245
P. W. Fowler and
S. A. Peebles and
A. C. Legon A Sternheimer-Like Response Property of
the Bromine Molecule: Electric Field
Dependence of the Br Field Gradient . . 247--256
Maria Barysz and
Miroslav Urban Molecular Properties of Boron-Coinage
Metal Dimers: BCu, BAg, BAu . . . . . . 257--272
E. Kochanski and
R. Kelterbaum and
S. Klein and
M. M. Rohmer and
A. Rahmouni Decades of Theoretical Work on
Protonated Hydrates . . . . . . . . . . 273--291
Oscar N. Ventura and
Martina Kieninger and
Kenneth Irving Density Functional Theory: A Useful Tool
for the Study of Free Radicals . . . . . 293--309
B. G. Wybourne Guesses --- Hunches --- Formulae ---
Discoveries . . . . . . . . . . . . . . 311--318
F. J. Smith and
M. Sullivan and
J. Collis and
S. Loughlin Applying Artificial Intelligence in
Physical Chemistry . . . . . . . . . . . 319--328
W\lodzis\law Duch Artificial Intelligence Support for
Computational Chemistry . . . . . . . . 329--343
P. L. Kilpatrick and
N. S. Scott Abstract Data Types in the Construction
of Knowledge-Based Quantum Chemistry
Software . . . . . . . . . . . . . . . . 345--359
Anonymous Index . . . . . . . . . . . . . . . . . 361--370
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
L. Kövér Foreword . . . . . . . . . . . . . . . . xv--xvi
Arne Rosén Twenty to Thirty Years of DV-X$\alpha$
Calculations: A Survey of Accuracy and
Applications . . . . . . . . . . . . . . 1--47
Hirohiko Adachi Electronic State Calculation of
Transition Metal Cluster . . . . . . . . 49--81
H. Yukawa and
M. Morinaga The Nature of the Chemical Bond in
Hydrogen Storage Compounds . . . . . . . 83--108
B. Fricke and
W.-D. Sepp and
T. Bastug and
S. Varga and
K. Schulze and
J. Anton and
V. Pershina Use of the DV-X$\alpha$ Method in the
Field of Superheavy Atoms . . . . . . . 109--121
Rika Sekine and
Hirohide Nakamatsu and
Takeshi Mukoyama and
Jun Onoe and
Masaru Hirata and
Masayoshi Kurihara and
Hirohiko Adachi Electronic Structures of Metal Carbides
TiC and UC: Similarity and Dissimilarity 123--136
Gennady L. Gutsev Numerical Pseudopotentials within
DV-X$\alpha$ Framework . . . . . . . . . 137--157
Ágnes Nagy Density Functional Theory for Excited
States . . . . . . . . . . . . . . . . . 159--178
Hirohiko Adachi Theoretical Calculation of Molecular
Photoelectron Spectrum by the First
Principles DV-X$\alpha$ Molecular
Orbital Method . . . . . . . . . . . . . 179--192
Hitoshi Kimura and
Syunji Imanaga and
Yoshinori Hayafuji and
Hirohiko Adachi The Electronic Structure of Silicon
Clusters . . . . . . . . . . . . . . . . 193--206
I. Cserny Studies of the Valence Band of
Tetrahedral Oxyanions . . . . . . . . . 207--232
Y. Kowada and
D. E. Ellis Application of the Embedded Cluster
Method to the Electronic State of
Silicate Glasses . . . . . . . . . . . . 233--251
Masao Takahashi and
Gao-Chao Lai and
Katsuhiro Ohta and
Fumikazu Kanamaru Bond Strength and Thermal Stability of
Transition Metal Nitrides . . . . . . . 253--268
Kimichika Fukushima and
Hiroshi Endo Electronic States of Impurities and
Their Effect on Material Properties . . 269--283
Masao Morishita and
Koichiro Koyama and
Akinori Hatamoto and
Masahiko Morinaga and
Hirohiko Adachi Electronic States of Oxygen Ions of
Molten Slags Used for Iron and Steel
Making . . . . . . . . . . . . . . . . . 285--296
Takeshi Mukoyama and
Kazuo Taniguchi and
Hirohiko Adachi X-Ray Emission in Molecules . . . . . . 297--328
Jun Kawai DV-X$\alpha$ Calculation of X-Ray
Emission Spectra . . . . . . . . . . . . 329--355
Seiichi Yamashita and
Manabu Fujiwara and
Yuko Kato and
Toshio Yamaguchi and
Hisanobu Wakita and
Hirohiko Adachi X-Ray Absorption Near Edge Structure
Study and DV-X$\alpha$ Calculations on
Some Square-Planar Copper(II) Complexes
with Macrocyclic Ligands . . . . . . . . 357--371
Eberhard Hartmann and
Christa Lauterbach Scattered-Wave Description of
Inner-Shell Processes in Small Molecules
and Clusters . . . . . . . . . . . . . . 373--387
M. Uda and
T. Yamamoto and
T. Takenaga Resonant Orbital Rearrangement During F
$1s$ Ionization or Decay Process . . . . 389--419
Zs. Kovács and
L. Kövér and
H. Adachi Charge Transfer in Al--Ni Alloys: A
Spin-Selective Study . . . . . . . . . . 421--431
G. Paragi and
I. K. Gyémánt and
Zs. Varga Core-Electron Binding Energy Shifts in
Aluminum . . . . . . . . . . . . . . . . 433--439
Kazuyoshi Ogasawara and
Isao Tanaka and
Hirohiko Adachi Analysis of Core-Hole Effect in Cation
L$_{2,3}$-Edge of MgO,
$\alpha$-Al$_2$O$_3$ and SiO$_2$ Based
on DV-X$\alpha$ Cluster Calculations . . 441--466
M. Uda Concluding Remarks . . . . . . . . . . . 467--469
Anonymous Index . . . . . . . . . . . . . . . . . 471--481
Anonymous Contributors . . . . . . . . . . . . . . ix--xii
Dag Hanstorp and
Hans Persson Preface . . . . . . . . . . . . . . . . xiii--xiii
Carl Nordling Four Decades of Atomic Physics: A Review
of Ingvar Lindgren's Career Until Now 1--4
Norman F. Ramsey Spectroscopy with Highly Coherent
Radiation . . . . . . . . . . . . . . . 5--18
William D. Phillips Atoms in Optical Lattices: Cooling,
Trapping and Squeezing Atoms with Light 19--39
D. J. Wineland and
C. Monroe and
D. M. Meekhof and
B. E. King and
D. Leibfried and
W. M. Itano and
J. C. Bergquist and
D. Berkeland and
J. J. Bollinger and
J. Miller Coherent Quantum State Manipulation of
Trapped Atomic Ions . . . . . . . . . . 41--64
J. T. Höffges and
H. W. Baldauf and
T. Eichler and
S. R. Helmfrid and
H. Walther Resonance Fluorescence of a Single Ion 65--75
Peter Mohr Quantum Electrodynamics and the
Fundamental Constants . . . . . . . . . 77--97
Vernon W. Hughes High Precision Spectroscopy of
Positronium and Muonium . . . . . . . . 99--123
Gerhard Soff and
T. Beier and
M. Greiner and
H. Persson and
G. Plunien Quantum Electrodynamics of Strong
Fields: Status and Perspectives . . . . 125--161
Uttam Sinha Mahapatra and
Barnali Datta and
Barun Bandyopadhyay and
Debashis Mukherjee State-Specific Multi-reference Coupled
Cluster Formulations: Two Paradigms . . 163--193
Walter Greiner Correlations in the Vacuum . . . . . . . 195--208
S. Svanberg High-Power Lasers and Their Applications 209--233
Arne Rosén A Periodic Table in Three Dimensions: A
Sightseeing Tour in the Nanometer World 235--272
B. Fricke and
J. Anton and
K. Schulze and
W.-D. Sepp and
P. Kürpick Relativistic and Dynamic Contributions
in Ion-Atom and Ion-Solid Collisions . . 273--282
U. Berzinsh and
S. Svanberg Atomic Radiative Lifetimes Measured by
Pulsed Laser Spectroscopy in the UV/VUV
Spectral Region . . . . . . . . . . . . 283--299
Yaming Zou and
Tomas Brage and
Indrek Martinson A Theoretical and Experimental Study of
the Quartet System of B I . . . . . . . 301--310
D. Hanstorp and
G. Haeffler and
A. E. Klinkmüller and
U. Ljungblad and
U. Berzinsh and
I. Yu. Kiyan and
D. J. Pegg Two Electron Dynamics in Photodetachment 311--334
J. R. Persson Collinear Laser Spectroscopy on
Radioactive Isotopes . . . . . . . . . . 335--342
Martin G. H. Gustavsson and
Ann-Marie Mårtensson-Pendrill Four Decades of Hyperfine Anomalies . . 343--360
Curt Ekström Spins and Moments of Nuclei far from
Stability Determined by On-Line
Atomic-Beam Techniques . . . . . . . . . 361--378
Hans Persson and
Sten Salomonson and
Per Sunnergren Regularization Corrections to the
Partial-Wave Renormalization Procedure 379--392
L. N. Labzowsky and
M. A. Tokman The Reference State Coulomb-Breit QED
Corrections for the Few-Electron Highly
Charged Ions . . . . . . . . . . . . . . 393--413
Per-Olov Löwdin Some Aspects on the Bloch-Lindgren
Equation and a Comparison with the
Partitioning Technique . . . . . . . . . 415--432
J. Sucher What Is the Force Between Electrons? . . 433--443
L. R. Pendrill and
L. Robertsson Atomic Physics and the Laser Metrology
of Time and Length . . . . . . . . . . . 445--468
H. Rubinsztein-Dunlop and
T. A. Nieminen and
M. E. J. Friese and
N. R. Heckenberg Optical Trapping of Absorbing Particles 469--492
Anonymous Index . . . . . . . . . . . . . . . . . 493--506
Anonymous Contributors Volume 31 . . . . . . . . . vii--viii
Anonymous Contents Volume 32 . . . . . . . . . . . ix--x
Anonymous Contributors Volume 32 . . . . . . . . . xi--xiii
S. Wilson Preface . . . . . . . . . . . . . . . . xv--xvi
Anonymous Workshop Participants . . . . . . . . . xvii--xix
B. T. Sutcliffe Quantum Systems in Chemistry and
Physics: Some Hopes and Fears . . . . . 1--13
R. McWeeny Separability of Quantum Systems: A
Density Matrix Approach . . . . . . . . 15--35
C. Valdemoro and
M. P. de Lara-Castells and
E. Pérez-Romero and
L. M. Tel The First Order Contracted Density
Equations: Correlation Effects . . . . . 37--52
Ya I. Delchev and
A. I. Kuleff and
J. Maruani and
R. L. Pavlov A Consistent Calculation of Atomic
Energy Shell Corrections: Strutinsky's
Method in the Hartree-Fock-Roothaan
Scheme . . . . . . . . . . . . . . . . . 53--73
J. Má\vsik and
I. Huba\vc Multireference Brillouin-Wigner
Coupled-Cluster Theory: Single-Root
Approach . . . . . . . . . . . . . . . . 75--104
T. van Mourik and
A. K. Wilson and
K. A. Peterson and
D. E. Woon and
T. H. Dunning, Jr. The Effect of Basis Set Superposition
Error (BSSE) on the Convergence of
Molecular Properties Calculated with the
Correlation Consistent Basis Sets . . . 105--135
I. G. Kaplan Role of Electron Correlation in
Nonadditive Forces and \em ab initio
Model Potentials for Small Metal
Clusters . . . . . . . . . . . . . . . . 137--156
D. Moncrieff and
S. Wilson Distributed Gaussian Basis Sets in
Correlation Energy Studies: The Second
Order Correlation Energy for the Ground
State of the Hydrogen Molecule . . . . . 157--172
J. Rychlewski Explicitly Correlated Functions in
Molecular Quantum Chemistry . . . . . . 173--199
J. Avery Many-Electron Sturmians as an
Alternative to the SCF-CI Method . . . . 201--229
Cornelia Kozmutza and
Ern\Ho Tfirst A Study of Weakly Interacting Systems in
Localized Representation, Including the
Many-Body Effect . . . . . . . . . . . . 231--250
E. Gianinetti and
I. Vandoni and
A. Famulari and
M. Raimondi Extension of the SCF-MI Method to the
Case of K-Fragment, One of Which Is an
Open-Shell System . . . . . . . . . . . 251--266
T. Thorsteinsson and
S. Rettrup Parallelization of the CI Program Pedici 267--282
A. S. Shalabi and
S. Wilson On the Convergence of the Many-Body
Perturbation Theory Second-Order Energy
Component for Negative Ions Using
Systematically Constructed Basis Sets of
Primitive Gaussian-Type Functions . . . 283--311
U. Kaldor and
E. Eliav High-Accuracy Calculations for Heavy and
Super-Heavy Elements . . . . . . . . . . 313--336
Anonymous Index . . . . . . . . . . . . . . . . . 337--345
Anonymous Contributors Volume 32 . . . . . . . . . vii--ix
Anonymous Contents Volume 31 . . . . . . . . . . . xi--xii
Anonymous Contributors Volume 31 . . . . . . . . . xiii--xiv
S. Wilson Preface . . . . . . . . . . . . . . . . xv--xvi
Anonymous Workshop Participants . . . . . . . . . xvii--xix
H. M. Quiney and
H. Skaane and
I. P. Grant Ab Initio Relativistic Quantum
Chemistry: Four Components Good, Two
Components Bad! . . . . . . . . . . . . 1--49
D. L. Cooper and
T. Thorsteinsson and
J. Gerratt Modern VB Representations of CASSCF Wave
Functions and the Fully Variational
Optimization of Modern VB Wave Functions
Using the CASVB Strategy . . . . . . . . 51--67
A. Kalemos and
A. Mavridis On the Electronic-Structure of ScB$^+$:
Ground and Low-Lying Excited States . . 69--91
A. Szarecka and
G. Day and
P. J. Grout and
S. Wilson On the Effects of Basis Set Truncation
and Electron Correlation in the
Conformers of 2-Hydroxy-acetamide . . . 93--107
M. Hoffmann and
A. Szarecka and
J. Rychlewski Gas-Phase Conformational Analysis of
(R,R)-Tar\-tar\-ic Acid, Its Diamide,
N,N,N',N'-Tetra\-meth\-yl\-di\-amide,
and Model Compounds . . . . . . . . . . 109--125
C. Petrongolo Recent Theoretical Developments in
Conical-Intersection Effects in
Triatomic Spectra . . . . . . . . . . . 127--144
Y. G. Smeyers and
M. L. Senent and
M. Villa \em Ab Initio Determination of Band
Structures of Vibrational Spectra of
Nonrigid Molecules: Applications to
Methylamine and Dimethylamine . . . . . 145--166
R. G. Woolley Gauge Invariance and Multipole Moments 167--180
I. Martin and
C. Lavín and
Y. Pérez-Delgado and
J. Karwowski and
G. H. F. Diercksen Vertical Electron Transitions in Rydberg
Radicals . . . . . . . . . . . . . . . . 181--196
V. Véniard and
R. Ta\"\ieb and
A. Maquet Time-Dependent Quantum Treatment of
Two-Color Multiphoton Ionization Using a
Strong Laser Pulse and High-Order
Harmonic Radiation . . . . . . . . . . . 197--205
M. Bylicki Methods Involving Complex Coordinates
Applied to Atoms . . . . . . . . . . . . 207--226
C. Amovilli and
V. Barone and
R. Cammi and
E. Canc\`es and
M. Cossi and
B. Mennucci and
C. S. Pomelli and
J. Tomasi Recent Advances in the Description of
Solvent Effects with the Polarizable
Continuum Model . . . . . . . . . . . . 227--261
M. Raimondi and
A. Famulari and
E. Gianinetti and
M. Sironi and
R. Specchio and
I. Vandoni New ab Initio VB Interaction Potential
for Molecular Dynamics Simulation of
Liquid Water . . . . . . . . . . . . . . 263--284
G. J. A. Keith and
P. J. Grout and
S. Wilson Systematic Sequences of Even-Tempered
Gaussian Primitives for Diatomic
Molecules in Solution: A Preliminary
Study Using Continuum Solvation Models 285--313
J. Linderberg Beyond the Transition State Treatment 315--330
Anonymous Index . . . . . . . . . . . . . . . . . 331--338
Anonymous Contributors . . . . . . . . . . . . . . xi--xiv
Jorge M. Seminario Preface . . . . . . . . . . . . . . . . xv--xviii
J. P. Perdew and
M. Ernzerhof and
A. Zupan and
K. Burke Why Density-Gradient Corrections Improve
Atomization Energies and Barrier Heights 1--9
S. Ivanov and
M. Levy Second-Order Relations Involving
Correlation Energy and Its Functional
Derivative . . . . . . . . . . . . . . . 11--29
T. Kreibich and
S. Kurth and
T. Grabo and
E. K. U. Gross Asymptotic Properties of the Optimized
Effective Potential . . . . . . . . . . 31--48
E. V. Ludeña and
R. López-Boada and
V. Karasiev and
R. Pino and
E. Valderrama and
J. Maldonado and
R. Colle and
J. Hinze Recent Developments in the Local-Scaling
Transformation Version of Density
Functional Theory . . . . . . . . . . . 49--70
R. K. Nesbet In Search of the Correlation Potential 71--83
A. Gonis and
T. C. Schulthess and
P. E. A. Turchi and
J. van Ek The $n$-Particle Picture and the
Calculation of the Electronic Structure
of Atoms, Molecules, and Solids . . . . 85--104
H. Chermette and
A. Lembarki and
H. Razafinjanahary and
F. Rogemond Gradient-Corrected Exchange Potential
Functional with the Correct Asymptotic
Behaviour . . . . . . . . . . . . . . . 105--130
J. K. Percus Auxiliary Field Representation of
Fermion Kinetic Energy Density
Functional . . . . . . . . . . . . . . . 131--150
L. Kleinman and
D. M. Bylander Using the Exact Kohn-Sham Exchange
Energy Density Functional and Potential
to Study Errors Introduced by
Approximate Correlation Functionals . . 151--165
B. I. Dunlap and
R. W. Warren Quantum Chemical Molecular Dynamics . . 167--187
M. Nekovee and
W. M. C. Foulkes and
A. J. Williamson and
G. Rajagopal and
R. J. Needs A Quantum Monte Carlo Approach to the
Adiabatic connection Method . . . . . . 189--207
R. N. Schmid and
E. Engel and
R. M. Dreizler and
P. Blaha and
K. Schwarz Full Potential
Linearized-Augmented-Plane-Wave
Calculations for $5d$ Transition Metals
Using the Relativistic Generalized
Gradient Approximation . . . . . . . . . 209--223
X. Gonze Interatomic Force Constants in Periodic
Solids from Density Functional
Perturbation Theory . . . . . . . . . . 225--239
V. Sahni and
A. Solomatin Recent Developments in the Electronic
Structure of Metal Surfaces . . . . . . 241--271
T. Mineva and
N. Neshev and
N. Russo and
E. Sicilia and
M. Toscano Density Functional Orbital Reactivity
Indices: Fundamentals and Applications 273--292
P. Politzer and
P. Lane Density Functional Calculation of
Reaction Energetics: Application to
Alkyl Azide Decomposition . . . . . . . 293--302
P. Geerlings and
F. De Proft and
W. Langenaeker Density Functional Theory: A Source of
Chemical Concepts and a Cost-Effective
Methodology for Their Calculation . . . 303--328
L. M. Molina and
M. J. Löpez and
A. Rubio and
L. C. Balbás and
J. A. Alonso Pure and Mixed Pb Clusters of Interest
for Liquid Ionic Alloys . . . . . . . . 329--348
E. Broc\lawik Density Functional Theory in Catalysis:
Activation and Reactivity of a
Hydrocarbon Molecule on a Metallic
Active Site . . . . . . . . . . . . . . 349--367
F. C. Sanders Recent Developments in High-Precision
Computational Methods for Simple Atomic
and Molecular Systems . . . . . . . . . 369--387
Anonymous Index . . . . . . . . . . . . . . . . . 389--398
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
The Editors Preface . . . . . . . . . . . . . . . . ix--x
David Craig A Journey with Good Companions: Fifty
Years of Quantum Chemistry . . . . . . . 1--50
D. E. Ellis and
Diana Guenzburger The Discrete Variational Method in
Density-Functional Theory and Its
Applications to Large Molecules and
Solid-State Systems . . . . . . . . . . 51--141
C. David Sherrill and
Henry F. Schaefer III The Configuration Interaction Method:
Advances in Highly Correlated Approaches 143--269
David E. Bernholdt and
Rodney J. Bartlett A Critical Assessment of
Multireference-Fock Space CCSD and
Perturbative Third-Order Triples
Approximations for Photoelectron Spectra
and Quasidegenerate Potential Energy
Surfaces . . . . . . . . . . . . . . . . 271--293
Piotr Piecuch and
Rodney J. Bartlett EOMXCC: A New Coupled-Cluster Method for
Electronic Excited States . . . . . . . 295--380
Anonymous Index . . . . . . . . . . . . . . . . . 381--388
Anonymous Contributors . . . . . . . . . . . . . . vii--viii
H. A. Kurtz and
J. V. Ortiz and
J. R. Sabin Preface . . . . . . . . . . . . . . . . ix--x
Jan Linderberg Yngve Öhrn, Scientist, Leader, and Friend 1--19
Erik Deumens Teaching Quantum Mechanics . . . . . . . 21--31
J. V. Ortiz Toward an Exact One-Electron Picture of
Chemical Bonding . . . . . . . . . . . . 33--52
Richard L. Longo Spin-Density Properties from the
Electron Propagator: Hyperfine and
Nuclear Spin-Spin Couplings . . . . . . 53--76
M. S. Deleuze and
L. S. Cederbaum The New Challenges of the Theory of
Ionization for Polymers and Solids . . . 77--94
Benoit Champagne and
David H. Mosley and
Joseph G. Fripiat and
Jean-Marie André Towards the Calculations of
Polarizabilities of Stereoregular
Polymers . . . . . . . . . . . . . . . . 95--110
Christof Hättig and
Poul Jòrgensen Dispersion Coefficients for Second
Hyperpolarizabilities Using
Coupled-Cluster Cubic Response Theory 111--148
Hideo Sekino and
Rodney J. Bartlett On the Extensivity Problem in
Coupled-Cluster Property Evaluation . . 149--173
R. Cabrera-Trujillo and
John R. Sabin and
J. Oddershede and
Stephan P. A. Sauer The Bethe Sum Rule and Basis Set
Selection in the Calculation of
Generalized Oscillator Strengths . . . . 175--192
Morten Òstergaard Jensen and
Aage E. Hansen The Molecular Magnetic Shielding Field:
Response Graph Illustrations of the
Benzene Field . . . . . . . . . . . . . 193--215
B. Weiner and
S. B. Trickey Time-Dependent Variational Principle in
Density Functional Theory . . . . . . . 217--247
Jeffrey L. Krause Quantum Control in Semiconductor
Heterostructures . . . . . . . . . . . . 249--260
Vandana K. and
Manoj K. Mishra Selective Photodynamic Control of
Chemical Reactions: A Rayleigh-Ritz
Variational Approach . . . . . . . . . . 261--281
Jack Simons Semi-Classical Pictures of Non-Adiabatic
Induced Electron Ejection in Molecular
Anions . . . . . . . . . . . . . . . . . 283--316
David A. Micha Density Matrix Treatment of Electronic
Rearrangement . . . . . . . . . . . . . 317--337
S. Lunell and
J. W. Gauld and
R. M. Kadam and
Y. Itagaki and
A. Lund Theoretical and Experimental Studies of
the Benzene Radical Cation: Effects of
Selective Deuteration . . . . . . . . . 339--355
Marshall G. Cory and
Krassimir K. Stavrev and
Michael C. Zerner A Theoretical Study of the
(Fe$_2$($\mu-S_2$)(P(o-C$_6$H$_4$S)$_3$)$_2$)$^{2-}$ Electronic Spectrum 357--369
Anonymous Index . . . . . . . . . . . . . . . . . 371--380
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
Alessandro Lami and
Vincenzo Barune Preface . . . . . . . . . . . . . . . . xv--xvii
Anonymous Biographic Notes . . . . . . . . . . . . xix--xxii
C. Barbier and
Gaston Berthier Half a Century of Hybridization . . . . 1--25
Sándor Fliszár and
Edouard C. Vauthier and
Vincenzo Barone Core and Valence Electrons in
Atom-by-Atom Descriptions of Molecules 27--44
Carlo Adamo and
Andrea di Matteo and
Vincenzo Barone From Classical Density Functionals to
Adiabatic Connection Methods: The State
of the Art . . . . . . . . . . . . . . . 45--75
Shubin Liu and
Frank De Proft and
Ágnes Nagy and
Robert G. Parr Exchange-Energy Density Functionals as
Linear Combinations of Homogeneous
Functionals of Density . . . . . . . . . 77--91
T. Marino and
N. Russo and
E. Sicilia and
M. Toscano and
T. Mineva Density Functional Computations and Mass
Spectrometric Measurements. Can This
Coupling Enlarge the Knowledge of
Gas-Phase Chemistry? . . . . . . . . . . 93--120
I. Baraldi and
Fabio Momicchioli and
G. Ponterini and
D. Vanossi A Recent Development of the CS INDO
Model: Treatment of Solvent Effects on
Structures and Optical Properties of
Organic Dyes . . . . . . . . . . . . . . 121--150
Augusto Rastelli and
Remo Gandolfi and
Mirko Sarzi Amad\`e Regioselectivity and
Diastereoselectivity in the 1,3-Dipolar
Cycloadditions of Nitrones with
Acrylonitrile and Maleonitrile: The
Origin of ENDO/EXO Selectivity . . . . . 151--167
Simone Morpurgo and
Mario Bossa and
Giorgio O. Morpurgo Solvent-Mediated Proton Transfer
Reactions in Cytosine: An Ab initio
Study . . . . . . . . . . . . . . . . . 169--183
Werner Kutzelnigg and
Pasquale von Herigonte Electron Correlation at the Dawn of the
21st Century . . . . . . . . . . . . . . 185--229
Xiangzhu Li and
Ireneusz Grabowski and
Karol Jankowski and
Josef Paldus Approximate Coupled Cluster Methods:
Combined Reduced Multireference and
Almost-Linear Coupled Cluster Methods
with Singles and Doubles . . . . . . . . 231--251
Yves G. Smeyers The Half Projected Hartree-Fock Model
for Determining Singlet Excited States 253--270
Celestino Angeli and
Christian Rolando and
Mich\`ele Suard Complexation of Transition Metal Cations
(Sc$^+$, Fe$^+$, Cu$^+$) by One Cyanide
Radical . . . . . . . . . . . . . . . . 271--282
Alessandro Ferretti and
Alessandro Lami and
Giovanni Villani On the Photophysics of Molecules with
Charge-Transfer Excitations Between
Aromatic Rings . . . . . . . . . . . . . 283--300
Mariangela Didonato and
Raffaele Borrelli and
Amedeo Capobianco and
Guglielmo Monaco and
Roberto Improta and
Meziane Brahimi and
Andrea Peluso Proton Assisted Electron Transfer . . . 301--322
Fabrizio Santoro and
Carlo Petrongolo Lanczos Calculation of the $\tilde{\rm
X}^2{\rm A}_1/\tilde{\rm A}^2{\rm B}_2$
Nonadiabatic Franck-Condon Absorption
Spectrum of NO$_2$ . . . . . . . . . . . 323--340
Vincenzo Aquilanti and
Gabriella Capecchi and
Simonetta Cavalli Hyperspherical Coordinates for Chemical
Reaction Dynamics . . . . . . . . . . . 341--363
Roy McWeeny On the Einstein-Podolsky-Rosen Paradox 365--384
Anonymous Index . . . . . . . . . . . . . . . . . 385--394
Anonymous Contributors . . . . . . . . . . . . . . xi--xiii
H. Adachi and
M. Uda and
R. Sekine Preface . . . . . . . . . . . . . . . . xv--xvi
Hirohiko Adachi Theoretical Analysis of X-Ray and
Electron Spectra by DV-X$\alpha$ Method 1--29
Masayuki Uda Extended Analysis of Satellite
Structures in Particle Induced X-Ray
Emission Spectra Using Molecular Orbital
Calculations . . . . . . . . . . . . . . 31--55
Mitsutoshi Yokomizo and
Tsutomu Kurisaki and
Toshio Yamaguchi and
Hisanobu Wakita and
Yoshio Oka-Inagaki and
Kazuchika Ohta XANES Spectral Changes for Discotic
Liquid Crystals of
Bis(1,2-bis(3,4-di\-octyl\-oxy\-phen\-yl) Ethane\-di\-one Di\-oxi\-mato) Ni(II) 57--68
Kazuyoshi Ogasawara and
Masateru Yamamoto and
Takugo Ishii and
Hidenori Ida and
Hirohiko Adachi and
Isao Tanaka Separation of the Effects of Charge
Transfer, Covalency, and Electron
Correlations on the Multiplet Structure
of Ruby Based on First-Principles
Cluster Calculations . . . . . . . . . . 69--83
Takugo Ishii and
Kazuyoshi Ogasawara and
Yukiko Ito and
Isao Tanaka and
Hirohiko Adachi First-Principles Calculation for
Multiplet Structure of Emerald . . . . . 85--96
Yukiko Ito and
Isao Tanaka and
Takugo Ishii and
Kazuyoshi Ogasawara and
Hirohiko Adachi The Effect of Intrinsic Trigonal
Distortion on the Multiplet Structures
of Ruby and Emerald . . . . . . . . . . 97--110
Hirohide Nakamatsu and
Takeshi Mukoyama Assignment of Ce XANES Spectra for
CeO$_2$ and CeO$_{1.75}$ and Effect of
Oxygen Vacancy . . . . . . . . . . . . . 111--125
Akio Shigemi and
Hirohide Nakamatsu and
Takeshi Mukoyama and
Shigero Ikeda CO Shakeup Calculations with the
DV-X$\alpha$ Method . . . . . . . . . . 127--137
Takeshi Mukoyama and
Kazuo Taniguchi and
Hirohiko Adachi ${\rm K}\beta/{\rm K}\alpha$ X-Ray
Intensity Ratios in $3d$ Elements by
Photoionization and Electron-Capture
Decay . . . . . . . . . . . . . . . . . 139--151
Shuji Matsuo and
Toshio Yamaguchi and
Hisanobu Wakita A Structural Study of
Di\-bromo(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane) Copper(II) and Di\-aqua(1,4,8,11-tetra\-aza\-cyclo\-tetra\-dec\-ane) Copper(II) Di\-fluoride Four Hydrate Complexes in Crystal and in Aqueous Solution by X-Ray Absorption Near Edge Structure Measurements and DV-X$\alpha$ Calculations 153--162
Masao Morishita and
Koichiro Koyama and
Tadayoshi Kikko and
Masahiko Morinaga and
Hirohiko Adachi A Method of Incorporating the
Composition into the Calculation of the
OKa X-Ray Emission Spectrum of the
Glassy State SiO$_2$--Na$_2$O Binary
Slag with the DV-X$\alpha$ Molecular
Orbital Calculation . . . . . . . . . . 163--177
Myung Chul Chang and
Soo-Chang Yu The Electronic States in Ca-Doped
BaTiO$_3$ Ceramics . . . . . . . . . . . 179--191
Hiroshi Yukawa and
Masahiko Morinaga Characteristics of Electronic Structures
in Hydrogen Storage Alloys . . . . . . . 193--212
Isao Tanaka Application of DV-X$\alpha$ Calculations
in Ceramics Science . . . . . . . . . . 213--227
Yasunari Fujimoto and
Masayuki Uda Prediction of Change in the Work
Functions Due to Stacking Faults in Mg,
Ti, Co, Cu, and Zn . . . . . . . . . . . 229--235
Rika Sekine and
Kumiko Tanaka and
Jun Onoe and
Kazuo Takeuchi and
Hirohide Nakamatsu Analysis of Chemical Bond in Metal
Clusters. 1. Alkali Metal and Alkaline
Earth Metals . . . . . . . . . . . . . . 237--254
Kimichika Fukushima Electronic Structure Calculations to
Determine the Effects of Impurities on
Ceramic Properties . . . . . . . . . . . 255--270
Yoshiyuki Kowada and
D. E. Ellis Embedded Cluster Models for Electronic
States of Silicate Glasses . . . . . . . 271--290
Hyunju Chang and
Jae Do Lee Electronic Structure of Ti$_4$O$_7$
Using DV-X$\alpha$ Cluster Calculation
Method . . . . . . . . . . . . . . . . . 291--300
Shinji Kawasaki and
Fujio Okino and
Hidekazu Touhara and
Ning Liu and
Toyohisa Nakajima The Electronic Structures of Graphite
and Fullerene and Their Compounds . . . 301--309
Jun Onoe Atomic-Number Dependence of Relativistic
Effects on Chemical Bonding . . . . . . 311--323
Masaru Hirata and
Turgut Bastug and
Shoichi Tachimori and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu Relativistic Density Functional
Calculations for Potential Energy Curves
of Uranyl Nitrate Hydrate . . . . . . . 325--333
Masaru Hirata and
Shoichi Tachimori and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu Electronic Structures and Chemical
Bonding of Actinyl Nitrates Dihydrates 335--351
Turgut Bastug and
Masaru Hirata and
Sven Varga and
Burkhard Fricke and
Sakir Erkoc and
Takeshi Mukoyama Molecular-Dynamics Simulations of Gold
Clusters . . . . . . . . . . . . . . . . 353--364
Katsumi Nakagawa Bond Index and Energy Partition Method
for DV-X$\alpha$ . . . . . . . . . . . . 365--374
Kumiko Tanaka and
Rika Sekine and
Jun Onoe and
Hirohide Nakamatsu On Role of the $3d$ Atomic Orbital in
the Chemical Bonding of Sulfur Fluorides 375--383
Anonymous Index . . . . . . . . . . . . . . . . . 385--393
Anonymous Contributors . . . . . . . . . . . . . . vii--vii
John R. Sabin Obituary --- Michael Charles Zerner . . viii--ix
Ramon Carbó-Dorca and
Emili Besalú and
Xavier Gironés Extended Density Functions . . . . . . . 1--63
Joachim Brand and
Lorenz S. Cederbaum Theory of Extended Two-Particle Green's
Functions . . . . . . . . . . . . . . . 65--120
S. Ramasesha and
Swapan K. Pati and
Z. Shuai and
J. L. Brédas The Density Matrix Renormalization Group
Method: Application to the Low-lying
Electronic States in Conjugated Polymers 121--215
Roman F. Nalewajski Coupling Constant Integration Analysis
of Density Functionals for Subsystems 217--277
Anonymous Index . . . . . . . . . . . . . . . . . 279--287
Anonymous Contributors Volume 39 . . . . . . . . . xi--xiii
Anonymous Contents Volume 40 . . . . . . . . . . . xv--xx
Anonymous Contributors Volume 40 . . . . . . . . . xxi--xxiii
Anonymous Preface . . . . . . . . . . . . . . . . xxv--xxvi
Anonymous Workshop Participants . . . . . . . . . xxvii--xxxi
Jens Peder Dahl Density Matrices and Phase-Space
Functions . . . . . . . . . . . . . . . 1--18
Janos Ladik and
Ferenc Bogar and
Vick Van Doren Correlation Corrected Hartree-Fock and
Density Functional Computations on
Periodic Polymers . . . . . . . . . . . 19--34
Á. Nagy Effective Potential of a Single Excited
State along the Adiabatic Path . . . . . 35--46
P. Tz. Yotov and
F. E. Zakhariev and
Ya I. Delchev and
J. Maruani Gradient Corrections to the
Kinetic-Energy Density Functional
Stemming from a Regular Two-Component
Relativistic Hamiltonian . . . . . . . . 47--55
Boris P. Zapol An Attempt to Realize the Constrained
Search Approach in the Density
Functional Theory . . . . . . . . . . . 57--70
Vincenzo Aquilanti and
John Avery Sturmian Expansions for Quantum
Mechanical Many-Body Problems and
Hyperspherical Harmonics . . . . . . . . 71--102
Vincenzo Aquilanti and
Simonetta Cavalli and
Dario De Fazio and
Alessandro Volpi The A + BC Reaction by the
Hyperquantization Algorithm: The
Symmetric Hyperspherical Parametrization
for $J > 0$ . . . . . . . . . . . . . . . 103--121
V. N. Glushkov and
S. Wilson Distributed Gaussian Basis Sets:
Variationally Optimized $s$-Type Sets 123--143
I. Martín and
A. M. Velasco and
C. Lavín Similarities in the Rydberg Spectra of
the Isovalent Radicals CH$_3$ and
SiH$_3$ . . . . . . . . . . . . . . . . 145--162
Y. S. Tergiman and
M. C. Bacchus-Montabonnel Theoretical Study of Charge Transfer
Mechanism in N$^{4+}$ + He Collisions at
keV Energies . . . . . . . . . . . . . . 163--170
Arie Landau and
Ephraim Eliav and
Uzi Kaldor Intermediate Hamiltonian Fock-Space
Coupled-Cluster Method . . . . . . . . . 171--188
Gian Luigi Bendazzoli and
Stefano Evangelisti Full CI Solution of Perturbative
Equations . . . . . . . . . . . . . . . 189--207
I. Hubac and
S. Wilson On the Generalized Brillouin-Wigner
Perturbation Theory and the Many-Body
Problem . . . . . . . . . . . . . . . . 209--223
I. Huba\vc and
P. Mach and
S. Wilson Multireference Brillouin-Wigner Methods
for Many-Body Systems . . . . . . . . . 225--240
H. M. Quiney and
V. N. Glushkov and
S. Wilson The Dirac Equation in the Algebraic
Approximation. VII. A Comparison of
Molecular Finite Difference and Finite
Basis Set Calculations Using Distributed
Gaussian Basis Sets . . . . . . . . . . 241--259
Marius Jonas Vilkas and
Yasuyuki Ishikawa Relativistic Multireference
Mòller-Plesset Perturbation Theory
Calculations for the Term Energies and
Transition Probabilities of Ions in the
Nitrogen Isoelectronic Sequence . . . . 261--293
R. L. Pavlov and
A. I. Kuleff and
P. Tz. Yotov and
J. Maruani Reduced Density-Matrix Treatment of
Spin-Spin Interaction Terms in
Many-Electron Systems . . . . . . . . . 295--305
J. Maruani and
A. Khoudir and
A. Kuleff and
M. Tronc and
G. Giorgi and
C. Bonnelle A Method of Combined Treatment for the
Evaluation of Core Excitation Energies
in Molecules Involving Heavy Atoms:
Application to CrF$_6$, MoF$_6$, and
WF$_6$ . . . . . . . . . . . . . . . . . 307--324
Wenjian Liu and
Christoph Van Wullen and
Young Kyu Han and
Yoon Jeong Choi and
Yoon Sup Lee Spectroscopic Constants of Pb and
Eka-Lead Compounds: Comparison of
Different Approaches . . . . . . . . . . 325--355
V. M. Leon and
M. Martin and
L. Sandoval and
A. Palma Floquet States and Operator Algebra . . 357--366
Anonymous Index . . . . . . . . . . . . . . . . . 367--381
Anonymous Contributors Volume 40 . . . . . . . . . xi--xiii
Anonymous Contents Volume 39 . . . . . . . . . . . xv--xx
Anonymous Contributors Volume 39 . . . . . . . . . xxi--xxiii
Anonymous Workshop Participants . . . . . . . . . xxvii--xxxi
Roy McWeeny Symbols in Science . . . . . . . . . . . 1--16
Brian Sutcliffe Some Mathematical Problems in the
Description of Dissociating Molecules 17--36
David L. Cooper and
Nick J. Clarke and
Phillip C. Stancil and
Bernard Zygelman Recent Applications of Spin-Coupled
Valence Bond Theory to Charge Transfer
Collisions . . . . . . . . . . . . . . . 37--48
C. Kozmutza and
E. Tfirst and
I. G. Csizmadia Ab Initio Program for Treatment of
Related Systems: Transferable Quantities
of Localized Molecular Orbitals . . . . 49--77
Eugene S. Kryachko and
Minh Tho Nguyen Thiouracils: Structures, Tautomerism,
Interaction with Water, and Functioning
in RNA and Modified DNA Base Pairs . . . 79--102
O. Tapia Towards a Rigged Born-Oppenheimer
Electronic Theory of Chemical Processes 103--131
H. U. Suter and
B. Engels and
S. Lunell Was H$^-_2$ Observed in Solid H$_2$? A
Theoretical Answer . . . . . . . . . . . 133--142
Elena S. Apostolova $D$-Parameter of the Morse Potential as
a New Bond Index for Estimating Bond
Breaking Energy in a Molecule . . . . . 143--159
Y. Girard and
P. Chaquin Effects of Halogen Substituents on the
Conformations of Vinyl Alcohol and Vinyl
Thiol: A Theoretical Study . . . . . . . 161--177
C. Perez del Valle and
R. Lefebvre and
O. Atabek Localization of Energy Exchanges in
Field-Assisted Double-Barrier Resonant
Tunneling . . . . . . . . . . . . . . . 179--190
Boris F. Minaev and
Hans Ågren Spin Uncoupling in Chemical Reactions 191--211
Peter Cronstrand and
Hans Ågren Assignment and Convergence of IR Spectra
for a Sequence of Polypyridine Oligomers 213--223
L. J. Dunne and
E. J. Brandas $D$-Wave Bipolaronic Condensate with
Short Range Repulsive Electronic
Correlations in an Extended Hubbard
Model of High-T$_c$ Cuprate
Superconductors . . . . . . . . . . . . 225--247
Vipin Srivastava Orthogonalization of Vectors and Its
Relation to Cognitive Phenomena . . . . 249--255
I. G. Kaplan and
Szczepan Roszak and
Jerzy Leszczynskin Binding in Clusters with Closed-Subshell
Atoms (Alkaline-Earth Elements) . . . . 257--278
A. I. Kuleff and
J. Maruani and
P. P. Raychev Reproduction of Metal-Cluster Magic
Numbers Using a $q$-Deformed,
$3$-Dimensional, Harmonic Oscillator
Model . . . . . . . . . . . . . . . . . 279--304
Ulf Saalmann Reaction Dynamics of Metallic Clusters
Colliding with Atoms . . . . . . . . . . 305--322
T. Alferova and
S. Andersson and
N. Elander and
S. Levin and
E. Yarevsky Finite-Element Three-Body Studies of
Bound and Resonant States in Atoms and
Molecules . . . . . . . . . . . . . . . 323--344
D. C. Moule and
W. Fraessdorf and
C. Muñoz-Caro and
A. Niño A Computer Simulation of the Ring
Puckering and Oxygen Wagging Dynamics in
the S$^0$ State of Cyclobutanone . . . . 345--359
Mikhail V. Ivanov and
Peter Schmelcher Finite-Difference Calculations for Atoms
and Diatomic Molecules in Strong
Magnetic and Static Electric Fields . . 361--379
Anonymous Index . . . . . . . . . . . . . . . . . 381--395