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

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Hernández-Laguna, Alfonso (Επιμελητής έκδοσης), Maruani, Jean (Επιμελητής έκδοσης), McWeeny, Roy (Επιμελητής έκδοσης), Wilson, Stephen (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2000.
• Σειρά: Progress in Theoretical Chemistry and Physics, A series reporting advances in theoretical molecular and material sciences, including theoretical, mathematical and computational chemistry, physical chemistry and chemical physics, 2/3
• Θέματα: Chemistry.; Physical chemistry.; Physics.; Quantum physics.; Atoms.; Physical Chemistry.; Atomic, Molecular, Optical and Plasma Physics.; Quantum Physics.; Theoretical, Mathematical and Computational Physics.

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, Ger...

Πίνακας περιεχομένων:

• 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 Universal Even-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.