New Trends in Quantum Systems in Chemistry and Physics - Volume 2 Advanced Problems and Complex Systems Paris, France, 1999 (Progress in Theoretical Chemistry and Physics, Volume 7)

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999. A total of one hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest of the world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members of the scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable – and not just for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace of Louis XIV, this museum boasts one of the world finest collections of archeological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof. Front Matter....Pages 1-1 On Gauge Invariance and Molecular Electrodynamics....Pages 3-21 Quantum Mechanics of Electro-Nuclear Systems Towards a Theory of Chemical Reactions....Pages 23-47 Theoretical Study of Regularities in Atomic and Molecular Spectral Properties....Pages 49-63 Excited States of Hydrogen Peroxide: An Overview....Pages 65-83 On Electron Dynamics in Violent Cluster Excitations....Pages 85-105 Relativistic Effects in Non-Linear Atom-Laser Interactions at Ultrahigh Intensities....Pages 107-118 Front Matter....Pages 119-119 Semiclassical Close-Coupling Description of Electron Transfer in Multicharged Ion-Atom Collisions....Pages 121-131 Single and Double Electron Capture in Boron Collision Systems....Pages 133-142 Theoretical Study of the Interaction of Carbon Dioxide with Sc, Ti, Ni, and Cu Atoms....Pages 143-165 Front Matter....Pages 167-167 Recurrent Variational Approach Applied to the Electronic Structure of Conjugated Polymers....Pages 169-187 Effects of Solvation for (R,R) Tartaric-Acid Amides....Pages 189-210 Interpretation of Vibrational Spectra in Electrochemical Environments from First-Principle Calculations: Computational Strategies....Pages 211-226 Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory....Pages 227-245 Electrostatic Effects in the Heterolytic Dissociation of Hydrogen at Magnesium Oxide....Pages 247-255 A DFT Study of CO Adsorption on Ni II Ions 3-Fold Coordinated to Silica....Pages 257-268 A Theoretical Study of Structure and Reactivity of Titanium Chlorides....Pages 269-288 Phenomenological Description of D-Wave Condensates in High-Tc Superconducting Cuprates....Pages 289-304

This is one of two volumes which together comprise about forty papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. 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, which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.

This [set] comprise about forty papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. 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, which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled Advanced Problems and Complex Systems and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter This volume covers a 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. Topics include response theory, reactive collisions and condensed matter v. 1. Basic problems and model systems v. 2. Advanced problems and complex systems.