Quantum Systems in Chemistry and Physics [electronic resource] Volume 1: Basic Problems and Model Systems Volume 2: Advanced Problems and Complex Systems Granada, Spain (1997) / edited by Alfonso Hernández-Laguna, J. Maruani, R. McWeeny, Stephen Wilson.
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...
| Uniform Title: | Progress in Theoretical Chemistry and Physics,
2215-0129 ; 2/3 |
|---|---|
| Corporate Author: | |
| Other Authors: | |
| Language: | English |
| Published: |
Dordrecht :
Springer Netherlands : Imprint: Springer,
2000.
|
| Edition: | 1st ed. 2000. |
| Series: | Progress in Theoretical Chemistry and Physics,
2/3 |
| Subjects: | |
| Online Access: | |
| Variant Title: |
Quantum Systems in Chemistry and Physics. Vol. 2, Advanced Problems and Complex Systems, Granada, Spain, 1998 (Progress in theoretical chemistry and physics ; v. 3) |
| Format: | Electronic eBook |
Contents:
- 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.