عنوان

New Trends in Quantum Systems in Chemistry and Physics

شابک

9780306469510

شماره

dltt

عنوان اصلي

New Trends in Quantum Systems in Chemistry and Physics

نام عام مواد

[Book]

ساير اطلاعات عنواني

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

نام نخستين پديدآور

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.

نام خاص و کميت اثر

XII, 423 p. :

ساير جزييات

online resource.

عنوان فروست

Progress in Theoretical Chemistry and Physics,

مشخصه جلد

6

شاپا ي ISSN فروست

1567-7354 ;

متن يادداشت

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.

بدون عنوان

0

متن يادداشت

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.

شماره استاندارد بين المللي کتاب و موسيقي

9780792367086

عنوان

Springer eBooks

موضوع مستند نشده

Chemistry, Physical and theoretical.

موضوع مستند نشده

Chemistry.

موضوع مستند نشده

Chemistry.

موضوع مستند نشده

Logic, Symbolic and mathematical.

موضوع مستند نشده

Physical organic chemistry.

موضوع مستند نشده

Computer Applications in Chemistry.

موضوع مستند نشده

Mathematical Logic and Foundations.

مستند نام اشخاص تاييد نشده

Maruani, Jean

مستند نام اشخاص تاييد نشده

Ågren, H.

مستند نام اشخاص تاييد نشده

Avnir, D.

مستند نام اشخاص تاييد نشده

Cioslowski, J.

مستند نام اشخاص تاييد نشده

Daudel, R.

مستند نام اشخاص تاييد نشده

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

مستند نام اشخاص تاييد نشده

Gunsteren, W.F.van

مستند نام اشخاص تاييد نشده

Hirao, K.

مستند نام اشخاص تاييد نشده

Hubač, I.

مستند نام اشخاص تاييد نشده

Levy, M.P.

مستند نام اشخاص تاييد نشده

Lipscomb, W.N.

مستند نام اشخاص تاييد نشده

Malli, G. L.

مستند نام اشخاص تاييد نشده

McWeeny, R.

مستند نام اشخاص تاييد نشده

Mezey, P.G.

مستند نام اشخاص تاييد نشده

Minot, Christian

مستند نام اشخاص تاييد نشده

Nascimento, M.A.C.

مستند نام اشخاص تاييد نشده

Prigogine, I.

مستند نام اشخاص تاييد نشده

Rychlewski, J.

مستند نام اشخاص تاييد نشده

Schwartz, S.D.

مستند نام اشخاص تاييد نشده

Smeyers, Yves G.

مستند نام اشخاص تاييد نشده

Suhai, S.

مستند نام اشخاص تاييد نشده

Tapia, O.

مستند نام اشخاص تاييد نشده

Taylor, P.R.

مستند نام اشخاص تاييد نشده

Wilson, Stephen

مستند نام اشخاص تاييد نشده

Woolley, R. G.

مستند نام تنالگان تاييد نشده

SpringerLink (Online service)

تاريخ عمليات

20150403120244.0

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y