New Trends in Quantum Systems in Chemistry and Physics: Volume 1 Basic Problems and Model Systems Paris, France, 1999: Progress in Theoretical Chemistry and Physics, cartea 6
Editat de J. Maruani, Christian Minot, R. McWeeny, Y.G. Smeyers, Stephen Wilsonen Limba Engleză Paperback – 30 iun 2003
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Specificații
ISBN-13: 9781402004117
ISBN-10: 1402004117
Pagini: 424
Ilustrații: XII, 424 p.
Dimensiuni: 155 x 235 x 22 mm
Greutate: 0.62 kg
Ediția:2001
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Progress in Theoretical Chemistry and Physics
Locul publicării:Dordrecht, Netherlands
ISBN-10: 1402004117
Pagini: 424
Ilustrații: XII, 424 p.
Dimensiuni: 155 x 235 x 22 mm
Greutate: 0.62 kg
Ediția:2001
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Progress in Theoretical Chemistry and Physics
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.