New Trends in Quantum Systems in Chemistry and Physics, Volume 1: Basic problems and model systems

✍ Scribed by Jean Maruani

• Publisher: Springer
• Year: 2001
• Tongue: English
• Leaves: 436
• Series: Progress in theoretical chemistry and physics
• Edition: 1
• Category: Library

✦ Synopsis

This is one of two volumes which together comprise about forty papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled Basic Problems and Model Systems, which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.

✦ Table of Contents

Contents......Page 8
Preface......Page 12
Part I. Density Matrices and Density Functionals......Page 14
Are exact Kohn-Sham potentials equivalent to local functions?......Page 16
Theory of exact exchange relations for a single excited state......Page 26
Correlation energy contributions from low-lying states to density functionals in the KLI approximation......Page 38
Orbital local-scaling transformation approach: fermionic systems in the ground state......Page 58
Reduced density matrix treatment of spin-orbit interaction terms in many-electron systems......Page 76
Part II. Electron Correlation Treatments......Page 88
Many-electron Sturmians applied to atoms and ions in strong external fields......Page 90
An implementation of the configuration-selecting multireference configuration-interaction method on massively parallel architectures......Page 108
Comments on the basis sets used in recent studies of electron correlation in small molecules......Page 128
Part III. Relativistic Formulations and Effects......Page 146
Relativistic quantum mechanics of atoms and molecules......Page 148
Variational principle in the Dirac theory: spurious solutions, unexpected extrema and other traps......Page 188
Relativistic multireference many-body perturbation theory......Page 204
Relativistic valence-bond theory and its application to metastable Xe[sub(2)]......Page 232
Relativistic quantum chemistry of superheavy transactinide elements......Page 256
Part IV. Valence Theory......Page 270
The nature of binding in HRgY compounds (Rg = Ar, Kr, Xe; Y = F, C1) based on the topological analysis of the electron localisation function (ELF)......Page 272
Symmetry-seperated (σ+π) vs bent-bond (Ω) models of first-row transition-metal methylene cations......Page 294
Hartree-Fock study of hydrogen-bonded systems in the absence of basis-set superposition error: the nucleic-acid base pairs......Page 326
Proton transfer and non-dynamical correlation energy in model molecular systems......Page 348
Part V. Nuclear Motion......Page 358
Large amplitude motions in electronically excited states: a study of the S[sub(1)] excited state of formic acid......Page 360
Ab-initio harmonic analysis of large-amplitude motions in ethanol dimers......Page 372
Vibrational first hyperpolarizability of methane and its fluorinated analogs......Page 388
Staggering effects in nuclear and molecular spectra......Page 406
Contents of Volume 2......Page 430
E......Page 432
M......Page 433
R......Page 434
Z......Page 435