عنوان

New Trends in Quantum Systems in Chemistry and Physics

(Number (ISBN

9780306469510

Number

dltt

Title Proper

New Trends in Quantum Systems in Chemistry and Physics

General Material Designation

[Book]

Other Title Information

Volume 1 Basic Problems and Model Systems Paris, France, 1999 /

First Statement of Responsibility

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

Specific Material Designation and Extent of Item

XII, 423 p. :

Other Physical Details

online resource.

Series Title

Progress in Theoretical Chemistry and Physics,

Volume Designation

6

ISSN of Series

1567-7354 ;

Text of Note

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.

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Text of Note

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.

International Standard Book Number

9780792367086

Title

Springer eBooks

Chemistry, Physical and theoretical.

Chemistry.

Chemistry.

Logic, Symbolic and mathematical.

Physical organic chemistry.

Computer Applications in Chemistry.

Mathematical Logic and Foundations.

Maruani, Jean

Ågren, H.

Avnir, D.

Cioslowski, J.

Daudel, R.

Gross, E. K. U., (Eberhard K. U.),1953-

Gunsteren, W.F.van

Hirao, K.

Hubač, I.

Levy, M.P.

Lipscomb, W.N.

Malli, G. L.

McWeeny, R.

Mezey, P.G.

Minot, Christian

Nascimento, M.A.C.

Prigogine, I.

Rychlewski, J.

Schwartz, S.D.

Smeyers, Yves G.

Suhai, S.

Tapia, O.

Taylor, P.R.

Wilson, Stephen

Woolley, R. G.

SpringerLink (Online service)

Date of Transaction

20150403120244.0

Electronic name

[Book]

Y