Quantum Systems in Chemistry and Physics

by Hernandez-Laguna, Alfonso; Maruani, J.; McWeeny, R.; Wilson, Stephen

• ISBN13: 9780792359708
• ISBN10: 0792359704
• Format: Hardcover
• Copyright: 1999-12-01
• Publisher: Kluwer Academic Pub

Summary

These two volumes together comprise forty papers coming from the most outstanding contributions to the third European Quantum Systems in Chemistry and Physics Workshop held in Granada, Spain (1997). These books cover a very broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled Basic Problems and Model Systems, and includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations, valence theory, and nuclear motions. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, condensed matter, reactive collisions and chemical reactions, and computational chemistry and physics.

Table of Contents

Preface	p. xi
Response Theory
Duality in two-ways interferometers: the symmetric quanton-detecton system	p. 3
Atomic resonances in external fields	p. 17
Propagator calculations for large molecules: Determination of transition eigenvalues with a subspace bisection method in the diagonal algebraic diagrammatic construction approximation	p. 27
Accurate density-functional calculation of core XPS spectra: simulating chemisorption and intermolecular effects on real systems	p. 41
SCF, CI and DFT charge transfers and XPS chemical shifts in fluorinated compounds	p. 57
Condensed Matter
Diffusion Monte-Carlo calculations of quasi-bound states of rare gas-halogen clusters: a diabatic approach	p. 93
Shell-like features and charge localization in protonated helium clusters: a density functional study	p. 103
Bond elongation and charge transfer in diatomic molecules interacting with metal clusters: H[subscript 2]/Ni and O[subscript 2]/Pt revisited	p. 123
Reactivity at silicon surfaces Si(100) 2 X 2 and Si(111) 7 X 7	p. 149
DFT modeling of Stark-tuning effect: CO on polarized Pd(100) as a probe for double-layer electrostatic effects in electrochemistry	p. 169
Reactive Collisions and Chemical Reactions
Electro-nuclear quantum mechanics beyond the Born-Oppenheimer approximation. Towards a quantum electronic theory of chemical reaction mechanisms	p. 195
MCSCF study of chemical reactions in solution within the polarizable continuum model and VB analysis of the reaction mechanism	p. 213
Modeling of the reaction of azathioprine with the hydroxide anion	p. 233
A theoretical study of the OH radical addition to the xylenes	p. 241
Quantum molecular systems in astrophysics: the illustrative example of interstellar nitriles and silanitriles	p. 261
Computational Chemistry and Physics
Discrete variable method for non-integrable quantum systems	p. 301
Systematic truncation of a distributed universal even-tempered basis set of Gaussian functions: an application to the ground state of the BF molecule	p. 323
N-O and P-O bond nature in hypervalent compounds: is Bader analysis basis-set and geometry independent?	p. 337
Hydrogen bond between the [alpha]-hydroxycarboxyl, [alpha]-hydroxyester and [alpha]-hydroxyamide group: ab-initio gas-phase and solution study of a double linkage via the hydroxyl group	p. 355
Theoretical study of the proton affinities of some substituted derivatives of histamine and homologous compounds. Structure-activity relationships	p. 367
Contents of Volume 1	p. 393
Combined Index to Volumes 1 and 2	p. 397
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