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

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2001.
• Σειρά: Progress in Theoretical Chemistry and Physics, 6
• Θέματα: Chemistry.; Chemoinformatics.; Physical chemistry.; Mathematical logic.; Physical Chemistry.; Mathematical Logic and Foundations.; Computer Applications in Chemistry.

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the work...

Πίνακας περιεχομένων:

• 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.