Topics in the Theory of Chemical and Physical Systems

by Lahmar, Souad; Maruani, Jean; Wilson, Stephen; Delgado-Barrio, Gerardo

• ISBN13: 9781402054594
• ISBN10: 1402054599
• Format: Hardcover
• Copyright: 2007-06-03
• Publisher: Springer Verlag

Summary

Topics in the Theory of Chemical and Physical Systems is a collection of 14 selected papers from the scientific presentations made at the 10th European Workshop on Quantum Systems in Chemistry and Physics held at Carthage, Tunisia, in September 2005. This book encompasses a spectrum of topics in which emphasis is placed on theoretical methods in the study of chemical and physical properties of various systems: Advanced Methodologies; Interactions and Clusters; Excited States, and Condensed Matter.

Table of Contents

Preface	p. ix
Obituary - Raymond Daudel (1920-2006)	p. xi
Advanced Methodologies
Literate many-body perturbation theory programming: Third-order "ring" diagrams	p. 3
Multicomponent many-body perturbation theory for the simultaneous description of electronic and nuclear motion: Towards a practical implementation using literate programming methods	p. 35
Renormalized coupled-cluster methods: Theoretical foundations and application to the potential function of water	p. 63
Hyperspherical and related types of coordinates for the dynamical treatment of three-body systems	p. 123
On the time-dependent solutions of the Schrodinger equation	p. 147
Interactions and Clusters
An improved 6-D potential energy surface for ammonia	p. 153
A review on gold-ammonia bonding patterns	p. 161
Potential energy surfaces and dynamics of HenBr2 van der Waals complexes	p. 193
Theoretical treatment of charge transfer processes: From ion/atom to ion/biomolecule interactions	p. 203
Excited States and Condensed Matter
Shell effects and homothetic expressions for electron relaxation and other corrections to 2p-core ionization energies and spin-orbit splitting for atoms from Cl to Ba	p. 217
On the role of electronic molecular states of high spin multiplicity	p. 235
Ab initio characterization of electronically excited metastable states of S2-	p. 249
An extensive study of the prototypical highly silicon doped heterofullerene C30Si30	p. 261
Theoretical study of the magnetism in molecular crystals using a first-principles bottom-up methodology	p. 271
Index	p. 291
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