New Trends In Quantum Systems In Chemistry And Physics - Volume 1 Basic Problems And Model Systems Paris, France, 1999 (progress In Theoretical Chemistry And Physics, Volume 6)

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. Contents......Page 8 Preface......Page 12 Part I. Density Matrices and Density Functionals......Page 14 Are exact Kohn-Sham potentials equivalent to local functions?......Page 16 Theory of exact exchange relations for a single excited state......Page 26 Correlation energy contributions from low-lying states to density functionals in the KLI approximation......Page 38 Orbital local-scaling transformation approach: fermionic systems in the ground state......Page 58 Reduced density matrix treatment of spin-orbit interaction terms in many-electron systems......Page 76 Part II. Electron Correlation Treatments......Page 88 Many-electron Sturmians applied to atoms and ions in strong external fields......Page 90 An implementation of the configuration-selecting multireference configuration-interaction method on massively parallel architectures......Page 108 Comments on the basis sets used in recent studies of electron correlation in small molecules......Page 128 Part III. Relativistic Formulations and Effects......Page 146 Relativistic quantum mechanics of atoms and molecules......Page 148 Variational principle in the Dirac theory: spurious solutions, unexpected extrema and other traps......Page 188 Relativistic multireference many-body perturbation theory......Page 204 Relativistic valence-bond theory and its application to metastable Xe[sub(2)]......Page 232 Relativistic quantum chemistry of superheavy transactinide elements......Page 256 Part IV. Valence Theory......Page 270 The nature of binding in HRgY compounds (Rg = Ar, Kr, Xe; Y = F, C1) based on the topological analysis of the electron localisation function (ELF)......Page 272 Symmetry-seperated (σ+π) vs bent-bond (Ω) models of first-row transition-metal methylene cations......Page 294 Hartree-Fock study of hydrogen-bonded systems in the absence of basis-set superposition error: the nucleic-acid base pairs......Page 326 Proton transfer and non-dynamical correlation energy in model molecular systems......Page 348 Part V. Nuclear Motion......Page 358 Large amplitude motions in electronically excited states: a study of the S[sub(1)] excited state of formic acid......Page 360 Ab-initio harmonic analysis of large-amplitude motions in ethanol dimers......Page 372 Vibrational first hyperpolarizability of methane and its fluorinated analogs......Page 388 Staggering effects in nuclear and molecular spectra......Page 406 Contents of Volume 2......Page 430 E......Page 432 M......Page 433 R......Page 434 Z......Page 435 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 ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe 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 ofthe 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 notjust 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 ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.

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 volume 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. Topics include density matrices and functionals and nuclear motion