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, cartea 2/3
Editat de Alfonso Hernández-Laguna, J. Maruani, R. McWeeny, Stephen Wilsonen Limba Engleză Hardback – 31 mar 2000
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Specificații
ISBN-13: 9780792359708
ISBN-10: 0792359704
Pagini: 400
Ilustrații: XII, 400 p.
Dimensiuni: 155 x 233 x 24 mm
Greutate: 0.77 kg
Ediția:2000
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Progress in Theoretical Chemistry and Physics
Locul publicării:Dordrecht, Netherlands
ISBN-10: 0792359704
Pagini: 400
Ilustrații: XII, 400 p.
Dimensiuni: 155 x 233 x 24 mm
Greutate: 0.77 kg
Ediția:2000
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Progress in Theoretical Chemistry and Physics
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.