New Trends in Quantum Systems in Chemistry and Physics : Volume 1 Basic Problems and Model Systems Paris, France, 1999

✍ Scribed by J. Maruani et al. (eds.)

• Publisher: Springer Netherlands
• Year: 2002
• Tongue: English
• Leaves: 436
• Series: Progress in theoretical chemistry and physics 6.
• Category: Library

✦ Synopsis

Cioslowski, J.; Gunsteren, W.F.van; Hirao, K.; Levy, M.P; Mezey, P.G; Nascimento, M.A.C; Rychlewski, J.; Tapia, O.; Taylor, P.R; Wilson, Stephen; Hubač, I.; Maruani, Jean; Gross, E.K.U; Avnir, D.; Minot, Christian; Smeyers, Yves G.; Lipscomb, W.N; Woolley, R.G; Malli, G.L; Ågren, H.; Schwartz, S.D; Suhai, S.; Daudel, Raymond; McWeeny, Roy; Prigogine, I.

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.  Read more...

✦ Table of Contents

Density Matrices and Density Functionals --
Are Exact Kohn-Sham Potentials Equivalent to Local Functions? --
Theory of Exact Exchange Relations for a Single Excited State --
Correlation Energy Contributions from Low-lying States to Density Functionals in the KLI Approximation --
Orbital Local-scaling Transformation Approach: Fermionic Systems in the Ground State --
Reduced Density-matrix Treatment of Spin-orbit Interaction Terms in Many-electron Systems --
Electron Correlation Treatments --
Many-electron Sturmians Applied to Atoms and Ions in Strong External Fields --
An Implementation of the Configuration-selecting Multi-reference Configuration-interaction Method on Massively Parallel Architectures --
Comments on the Basis Sets used in Recent Studies of Electron Correlation in Small Molecules --
Relativistic Formulations and Effects --
Relativistic Quantum Mechanics of Atoms and Molecules --
Variational Principle in the Dirac Theory: Spurious Solutions, Unexpected Extrema and Other Traps --
Relativistic Multireference Many-body Perturbation Theory --
Relativistic Valence Bond Theory and its Application to Metastable XE2 --
Relativistic Quantum Chemistry of Superheavy Transactinide Elements --
Valence Theory --
The Nature of Binding in HRgY Compounds (Rg = Ar, Kr, Xe
Y = F, Cl) Based on the Topological Analysis of the Electron Localisation Function (ELF) --
Symmetry-separated (?+?) vs Bent-bond (?) Models of First-row Transition-metal Methylene Cations --
Hartree-fock Study of Hydrogen-bonded Systems in the Absence of Basis-set Superposition Error the Nucleic-acid Base Pairs --
Proton Transfer and Non-dynamical Correlation Energy in Model Molecular Systems --
Nuclear Motion --
Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic Acid --
Ab-initio Harmonic Analysis of Large-amplitude Motions in Ethanol Dimers --
Vibrational First Hyperpolarizability of Methane and its Fluorinated Analogs --
Staggering Effects in Nuclear and Molecular Spectra.