Quantum Systems in Chemistry and Physics: Volume 1: Basic Problems and Model Systems Volume 2: Advanced Problems and Complex Systems Granada, Spain (1

ISBN-13: 9780792359692 / Angielski / Twarda / 2000 / 422 str.

Roy McWeeny; Jean Maruani; Alfonso Hernandez-Laguna

Opis

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.

Spis treści

Preface. 1. Density Matrices and Density Functionals. 3-Body Correlation Effects in Third Order Reduced Density Matrices; C. Valdemoro, et al. 2. Electron Correlation Effects. Ab Initio Summation Over States/CI Singles for Static and Dynamic First Hyperpolarizabilities of Small Molecules; M. Spassova, et al. Comparing (SC)2CAS-SDCI and Externally Corrected CCSD Methods; G. Peris, J.P. Malrieu. The Size-Consistent Self-Consistent SDCI Method for Excited States and Ionization Potentials; J. Pitarch-Ruiz, et al. Influence of Electron Correlation on the Electronic Structure of Superconducting Y-Ceramics; I.G. Kaplan, et al. 3. Relativistic Formulations. Perspectives in Relativistic Thomas-Fermi Calculations for Atomic Systems; I. Porras, A. Moya. Expectation Values for Ground State Atoms from a Modified Thomas-Fermi-Diract Approach; A. Moya, I. Porras. Relativisitic oscillator strengths for excited-state transitions in halogen atoms. Regularities; C. Lavin, et al. Extension of the Relativistic Quantum Defect Orbital Method to the Tratment of Many-valence Electron Atoms. Atomic Transition in Ar II; I. Martíin, et al. 4. Valence Theory. 5. Nuclear Motions. The Effect of the Pseudopotential on the Torsional Energy Levels of Hydrogen Peroxide and Deuterium Peroxide; M.L. Senent, Y.G. Smeyers. 6. Response Theory. Duality in Two-ways Interferometers: The Symmetric Quanton-Detecton System; J. Martínez-Linares, D.A. Harmin. Atomic Resonances in External Field; R. González-Ferez, W. Scheweizer. 7. Condensed Matter. Diffusion Monte Carlo Calculations of Quasibound States of Rare Gas-halogen Clusters: a Diabatic Approach; G.García-Rizo, et al. 8. Reactive Collisions and Chemical reactions. Electro-nuclear Quantum Mechanics Beyond the Born-Oppenheimer Approximation. Towards a Quantum Electronic Theory of Chemical Reaction Mechanisms. 9. Computational Chemistry and Physics. N-O and P-O Bond Nature in Hypervalent Compounds. Is Bader Analisys Basis Set and Geometry Independent? J.A. Dobado, et al. A Theoretical Study of the Radical Addition to the Xylenes; V.-H. Uc, et al. Theoretical Study of the Proton Affinities of Some Substituted Derivatives of Histamine and Homologous Compounds. Structure-Activity Relationships.