Quantum Systems in Chemistry and Physics, Volume 1: Basic Problems and Model Systems

Quantum Systems in Chemistry and Physics, Volume 1: Basic Problems and Model Systems

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English

Description

These two volumes together comprise forty papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). 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, and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions.
The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions, and computational chemistry and physics.

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Published by
Published 01 January 2000
Reads 7
EAN13 0306469413
License: All rights reserved
Language English

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Preface
Contents
Part I. Density Matrices and Density Functionals
Threebody correlation effects in thirdorder reduced density matrices C. Valdemoro, L.M. Tel and E. PérezRomero
Part II. Electron Correlation Effects
Manyparticle Sturmians applied to molecules J. Avery and S. Sauer
Treatment of electron correlation in localized representation C. Kozmutza, E. Kapuy and L. Udvardi
2 Comparing (SC) CASSDCI and externally corrected CCSD methods G. Peris, J.P. Malrieu and J. Planelles
The sizeconsistent selfconsistent SDCI method for excited states and ionization potentials J. PitarchRuiz, J. SánchezMarín, I. NebotGil, N. Ben Amor and D. Maynau
Ab initiosummation over states/SCI for static and dynamic first hyperpolarizabilities of small molecules M. Spassova, V.Monev, I. Kanev, B. Champagne, D.H. Mosley and J.M. André
Correlation energies for diatomic molecules: a reevaluation of the + empirical estimates for the N , CO, BF and NO systems 2 H.M. Quiney, D. Moncrieff and S. Wilson
Influence of electron correlation on the electronic structure of superconducting Yceramics I.G. Kaplan, J. HernándezCóbos and J. Soullard
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1
9
4
7
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3
87
101
127
143
vii
Contents
Part III. Relativistic Formulations
Energies and other properties of heavy atoms and molecules U. Kaldor and E. Eliav
Variational principle in the Dirac theory: theorems, examples and counterexamples J .Karwowski, G. Pestka andM.Stanke
Perspectives in relativistic ThomasFermi calculations for atomic sytems I. Porras and A. Moya
Expectation values for groundstate atoms from a modified ThomasFermiDirac approach A. Moya and I. Porras
Correlated effective singleparticle theory: relativistic optimizedpotential method E. Engel and A. FaccoBonetti
Abinitio ZORA calculations S. Faas, JG. Snijders and J.H. van Lenthe
Relativistic oscillator strengths for excitedstate transitions in halogen atoms. Regularities C. Lavín, A.M. Velasco and I. Martín
Extension of the relativistic quantum defect orbital method to the treatment of manyvalence electron atoms. Atomic transitions in Ar II I. Martín, A.M. Velasco and C. Lavín
Part IV. ValenceTheory
Hyperspherical harmonics as atomic and molecular orbitals in momentum space V. Aquilanti, S. Cavalli, C. Coletti, D. Di Domenico and G. Grossi
An overview of the CASVB approach to modern valence bond calculations T. Thorsteinsson and D.L. Cooper
Modern valencebond description of the mechanisms of sixelectron pericyclic reactions P.B. Karadakov, D.L. Cooper, T. Thorsteinsson and J. Gerratt
viii
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177
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327
A topological study of electron transfer and threeelectron bond X. Krokidis and A. Sevin
BSSEfree MCSCF method for strong hydrogen bonds: investigation of H2OHCl and NH3HCl complexes A. Famulari, M. Sironi and M. Raimondi
Part V. Nuclear Motion
Nonadiabatic molecular Hamiltonian. Canonical transformation coupling electronic and vibrational motions ^ ^ ^ I. Hubac, P. Babinec, M. Polásek, J. Urban, P. Mach, J. Másik and ' J. Leszczynski
The effect of pseudopotential on the torsional energy levels of hydrogen peroxide and deuterium peroxide M.L. Senent and Y.G. Smeyers
Contents of Volume 2
Combined Index to Volumes 1 and 2
Contents
345
361
383
401
415
419
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