Quantum Systems in Chemistry and Physics (eBook, PDF)

Volume 1: Basic Problems and Model Systems Volume 2: Advanced Problems and Complex Systems Granada, Spain (1997)
Redaktion: Hernández-Laguna, Alfonso; Wilson, Stephen; McWeeny, R.; Maruani, J.

• Format: PDF

Produktbeschreibung

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.

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Produktdetails

• Verlag: Springer Netherlands
• Seitenzahl: 400
• Erscheinungstermin: 11. April 2006
• Englisch
• ISBN-13: 9780306481451
• Artikelnr.: 44175865

Inhaltsangabe

Response Theory.
Duality in Two
Ways Interferometers: the Symmetric Quanton
Detecton System.
Atomic Resonances in External Fields.
Propagator Calculations for Large Molecules: Determination of Transition Eigenvalues with a Subspace Bisection Method in the Diagonal Algebraic Diagrammatic Construction Approximation.
Accurate Density
Functional Calculation of Core XPS Spectra: Simulating Chemisorption and Intermolecular Effects on Real Systems?.
SCF, CI and DFT Charge Transfers and XPS Chemical Shifts in Fluorinated Compounds.
Condensed Matter.
Diffusion Monte
Carlo Calculations of Quasi
Bound States of Rare Gas
Halogen Clusters: a Diabatic Approach.
Shell
like Features and Charge Localization in Protonated Helium Clusters: a Density Functional Study.
Bond Elongation and Charge Transfer in Diatomic Molecules Interacting with Metal Clusters: H2/Ni and O2/Pt Revisited.
Reactivity at Silicon Surfaces Si(100) 2×2 and Si(111) 7×7.
DFT Modeling of Stark
Tuning Effect: CO on Polarized Pd(100) as a Probe for Double
Layer Electrostatic Effects in Electrochemistry.
Reactive Collisions and Chemical Reactions.
Electro
Nuclear Quantum Mechanics Beyond the Born
Oppenheimer Approximation. Towards a Quantum Electronic Theory of Chemical Reaction Mechanisms.
MCSCF Study of Chemical Reactions in Solution within the Polarizable Continuum Model and VB Analysis of the Reaction Mechanism.
Modeling of the Reaction of Azathioprine with the Hydroxide Anion.
A Theoretical Study of the OH Radical Addition to the Xylenes.
Quantum Molecular Systems in Astrophysics: the Illustrative Example of Interstellar Nitriles and Silanitriles.
Computational Chemistry and Physics.
Discrete Variable Method for Non
Integrable Quantum Systems.
Systematic Truncation of a Distributed UniversalEven
Tempered Basis Set of Gaussian Functions: an Application to the Ground State of the BF Molecule.
N
O and P
O Bond Nature in Hypervalent Compounds: is Bader Analysis Basis
Set and Geometry Independent?.
Hydrogen Bond Between the ?
Hydroxycarboxyl, ?
Hydroxyester and ?
Hydroxyamide Groups: Ab Initio Gas
Phase and Solution Study of a Double Linkage via the Hydroxyl Group.
Theoretical Study of the Proton Affinities of Some Substituted Derivatives of Histamine and Homologous Compounds. Structure
Activity Relationships.