Quantum Systems in Chemistry and Physics: Volume 1: Basic Problems and Model Systems Volume 2: Advanced Problems and Complex Systems Granada, Spain (1997) - Progress in Theoretical Chemistry and Physics 2000 edition

Marc Notes: Selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada, Spain, April 19-22, 1998. Table of Contents: 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. Martiin, 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. Martinez-Linares, D. A. Harmin. Atomic Resonances in External Field; R. Gonzalez-Ferez, W. Scheweizer. 7. Condensed Matter. Diffusion Monte Carlo Calculations of Quasibound States of Rare Gas-halogen Clusters: a Diabatic Approach; G. Garcia-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."Publisher Marketing: These two volumes collect forty-four selected papers from the scientific contributions presented at the Third European Workshop on Quantum Systems in Chemistry and Physics, held in Granada (Spain), April 19 22, 1998. Ninety-nine scientists from Bulgaria, Columbia, Cuba, Denmark, Finland, France, Germany, Hungary, Israel, Italy, Mexico, Netherlands, Norway, Poland, Russia, Slovakia, Spain, Sweden, United Ki- dom, Uruguay and Venezuela attended the workshop, discussing the state of the art, new trends, and future evolution of the methods and applications. The workshop took place at the Los Alixares Hotel, where 45 lectures were given by prominent members of the scientific community; in addition, 49 posters were presented in two very animated sessions. The success of this workshop is due, without doubt, to the excellent tradition initiated at the previous workshops, organised by Prof. R. McWeeny in San Miniato, Pisa (Italy), 1996, and by Prof. S. Wilson in Oxford (United Kingdom), 1997. These workshops create occasions for meetings and disc- sions on the current state of the art, emerging methods and applications and new trends in this area of science. The three meetings were sponsored and partially supported by the European Union (EU) in the frame of the Cooperation in Science and Technology (COST) chemistry actions." Review Citations:

Scitech Book News 12/01/2000 pg. 57 (EAN 9780792359708, Hardcover)

Scitech Book News 12/01/2000 pg. 58 (EAN 9780792359692, Hardcover)

Contributor Bio:  McWeeny, Roy Peter Bernath was born in Ottawa, Ontario, Canada and was educated at the University of Waterloo (B. Sc. in chemistry 1976) and Massachusetts Institute of Technology (Ph. D. in physical chemistry 1980). After a post-doctoral stint at the Herzberg Institute of Astrophysics of the National Research Council of Canada, he began his academic career at the University of Arizona in 1982. In 1991, he moved to the University of Waterloo as Professor of Chemistry and of Physics and now holds an Industrial Research Chair in Fourier Transform Spectroscopy. Prof. Bernath has interests in high resolution spectroscopy of molecules with applications in astronomy and atmospheric science. He is the author of the textbook Spectra of Atoms and Molecules. Roy McWeeny's academic career spans five decades. After a first degree in Physics (Leeds University) and a D. Phil. from Oxford University (where he worked with C. A. Coulson), he was appointed Lecturer in Physical Chemistry, University of Durham. In the mid-1950s he was an invited member of J. C. Slater's famous Solid-State and Molecular Theory Group at MIT; and in 1960 spent a year as Associate Director of P.-O. Lowdin's Quantum Theory Group at Uppsala University. His other University appointments include a Lectureship in Mathematics, Physics and Chemistry (University of Keele, UK); a Readership in Quantum Theory, a personal Chair of Theoretical Physics and Theoretical Chemistry, and a Chair of Chemistry (University of Sheffield, UK). In 1982 he became the first foreign scholar (following a Ministerial Decree) to be called to an Italian University Chair, taking up the position of Professore Ordinario di Chimica Teorica, UniversitA di Pisa, where hebecame Professore Emerito in 1998. He is a Member of the International Academy of Quantum Molecular Science (elected 1973); and a Member of the European Academy of Arts, Sciences and the Humanities (elected 1986). In 1996 a Special Issue of the International Journal of Quantum Chemistry (Volume 60) was published in his honour: it contains sixty scientific papers, contributed by authors from many countries. Stephen Wilson has published over 300 scientific papers and reviews, principally in theoretical and computational chemistry and molecular physics, but also in computing science and numerical analysis. He has authored two books - Electron correlation in molecules, Clarendon Press, Oxford, 1984, and Chemistry by Computer: An overview of the applications of computers in chemistry, Plenum Press, New York, 1986, and has edited some 21 volumes. He is an Editor-in-Chief of Progress in Theoretical Chemistry and Physics and Series Editor of Methods in Computational Chemistry. Dr. Wilson holds a D. Sc. from the University of Bristol. Contributor Bio:  Wilson, Stephen Stephen Wilson is Professor of Conceptual and Information Arts at San Francisco State University.