Quantum Systems in Chemistry and Physics Volume 2: Advanced Problems and Complex Systems Granada, Spain, 1998

✍ Scribed by Jesús Martinez-Linares, David A. Harmin (auth.), Alfonso Hernández-Laguna, Jean Maruani, Roy McWeeny, Stephen Wilson (eds.)

• Publisher: Springer Netherlands
• Year: 2002
• Tongue: English
• Leaves: 395
• Series: Progress in Theoretical Chemistry and Physics 2/3
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Duality in Two-Ways Interferometers: the Symmetric Quanton-Detecton System....Pages 3-16
Atomic Resonances in External Fields....Pages 17-25
Propagator Calculations for Large Molecules: Determination of Transition Eigenvalues with a Subspace Bisection Method in the Diagonal Algebraic Diagrammatic Construction Approximation....Pages 27-40
Accurate Density-Functional Calculation of Core XPS Spectra: Simulating Chemisorption and Intermolecular Effects on Real Systems?....Pages 41-56
SCF, CI and DFT Charge Transfers and XPS Chemical Shifts in Fluorinated Compounds....Pages 57-89
Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Approach....Pages 93-102
Shell-like Features and Charge Localization in Protonated Helium Clusters: a Density Functional Study....Pages 103-122
Bond Elongation and Charge Transfer in Diatomic Molecules Interacting with Metal Clusters: H 2 /Ni and O 2 /Pt Revisited....Pages 123-147
Reactivity at Silicon Surfaces Si(100) 2×2 and Si(111) 7×7....Pages 149-168
DFT Modeling of Stark-Tuning Effect: CO on Polarized Pd(100) as a Probe for Double-Layer Electrostatic Effects in Electrochemistry....Pages 169-192
Electro-Nuclear Quantum Mechanics Beyond the Born-Oppenheimer Approximation. Towards a Quantum Electronic Theory of Chemical Reaction Mechanisms....Pages 195-212
MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism....Pages 213-231
Modeling of the Reaction of Azathioprine with the Hydroxide Anion....Pages 233-240
A Theoretical Study of the OH Radical Addition to the Xylenes....Pages 241-259
Quantum Molecular Systems in Astrophysics: the Illustrative Example of Interstellar Nitriles and Silanitriles....Pages 261-298
Discrete Variable Method for Non-Integrable Quantum Systems....Pages 301-321
Systematic Truncation of a Distributed Universal Even-Tempered Basis Set of Gaussian Functions: an Application to the Ground State of the BF Molecule....Pages 323-336
N-O and P-O Bond Nature in Hypervalent Compounds: is Bader Analysis Basis-Set and Geometry Independent?....Pages 337-353
Hydrogen Bond Between the α -Hydroxycarboxyl, α -Hydroxyester and α -Hydroxyamide Groups: Ab Initio Gas-Phase and Solution Study of a Double Linkage via the Hydroxyl Group....Pages 355-366
Theoretical Study of the Proton Affinities of Some Substituted Derivatives of Histamine and Homologous Compounds. Structure-Activity Relationships....Pages 367-392

✦ Subjects

Physical Chemistry;Atoms, Molecules, Clusters and Plasmas;Quantum Physics;Mathematical and Computational Physics