New trends in quantum systems in chemistry and physics

著者

    • European Workshop on "Quantum Systems in Chemistry and Physics" (4th : 2000 : Paris, France)

書誌事項

New trends in quantum systems in chemistry and physics

edited by Jean Maruani ... [et al.]

（Progress in theoretical chemistry and physics, v. 6-7）

Kluwer Academic Publishers, c2001

  • : set
  • : v. 1
  • : v. 2

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注記

Includes bibliographical references and index

収録内容

  • v. 1. Basic problems and model systems, Paris, France, 1999
  • v. 2. Advanced problems and complex systems, Paris, France, 1999

内容説明・目次

巻冊次

: v. 1 ISBN 9780792367086

内容説明

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 'Musee des Antiquites 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.

目次

  • Preface. Part I: Density Matrices and Density Functionals. Are exact Kohn-Sham potentials equivalent to local functions? R.K. Nesbet, R. Colle. A theory of exact exchange relations for a single excited state
  • A. Nagy. Correlation energy contributions from low-lying states to density functionals in the KLI approximation
  • C. Gutle, et al. Orbital local-scaling transformation approach to fermionic systems in the ground state
  • Ya.I. Delchev, et al. Reduced density matrix treatment of spin-orbit interaction terms in many-electron systems
  • R.L. Pavlov, et al. Part II: Electron Correlation Treatments. Many-electron Sturmians applied to atoms and ions in strong external fields
  • J. Avery, C. Coletti. An implementation of the configuration-selecting multireference configuration-interaction method on massively parallel architectures
  • P. Stampfuss, W. Wenzel. Comments on the basis sets used in recent studies of electron correlation in small molecules
  • S. Wilson, et al. Part III: Relativistic Formulations and Effects. Relativistic quantum mechanics of atoms and molecules
  • H.M. Quiney. Variational principle in the Dirac theory: spurious solutions, unexpected extrema and other traps
  • M. Stanke, J. Karwowski. Relativistic multireference many-body perturbation theory
  • M.J. Vilkas, et al. Relativistic valence-bond theory and its application to metastable Xe2
  • S. Kotochigova, et al. Relativistic quantum chemistry of superheavy transactinide elements
  • G.L. Malli. Part IV: Valence Theory. The nature of binding in HRgY compounds (Rg = Ar, Kr, Xe
  • Y = F, Cl) based on the topological analysis of the electron localisation function (ELF)
  • S. Berski, et al. Symmetry separated (sigma+pi vs bent bond (Omega) models offirst-row transition-metal methylene cations
  • F. Ogliaro, et al. Hartree-Fock study of hydrogen-bonded systems in the absence of basis-set superposition error: the nucleic-acid base pairs
  • A. Famulari, et al. Proton transfer and non-dynamical correlation energy in model molecular systems
  • H. Chojnacki. Part V: Nuclear Motion. Large-amplitude motions in electronically excited states: a study of the S1 excited state of formic acid
  • L.M. Beaty-Travis, et al. Ab-Initio harmonic analysis of large-amplitude motions in ethanol dimers
  • M.L. Senent, et al. Vibrational first hyperpolarizability of methane and its fluorinated analogs
  • O. Quinet, B. Champagne. Staggering effects in nuclear and molecular spectra
  • D. Bonatsos, et al. Contents of Volume 2. Combined Index to Volumes 1 and 2.
巻冊次

: v. 2 ISBN 9780792367093

内容説明

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 'Musee des Antiquites 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.

目次

  • Preface. Part VI: Response Theory: Properties and Spectra. On gauge invariance and molecular electrodynamics
  • R.G. Woolley. Quantum mechanics of electro-nuclear systems: towards a theory of chemical reactions
  • O. Tapia. Theoretical study of regularities in atomic and molecular spectral properties
  • I. Martin, et al. Excited states of hydrogen peroxide: an overview
  • P.K. Mukherjee, et al. On electron dynamics in violent cluster excitations
  • P.G. Reinhard, E. Suraud. Relativistic effects in non-linear atom-laser interactions at ultrahigh intensities
  • V. Veniard, et al. Part VII: Reactive Collisions and Chemical Reactions. Semiclassical close-coupling description of electron transfer in multi-charged ion-atom collisions
  • J. Caillat, et al. Single and double electron capture in boron collision systems
  • M.C. Bacchus-Montabonel, P. Honvault. Theoretical study of the interaction of carbon dioxide with Sc, Ti, Ni, and Cu atoms
  • F. Mele, et al. Part VIII: Condensed Matter. Recurrent variational approach applied to the electronic structure of conjugated polymers
  • S. Pleutin, et al. Effects of solvation for (R,R)-tartaric acid amides
  • M. Hoffmann, J. Rychlewski. Interpretation of vibrational spectra in electrochemical environments from first-principle calculations: computational strategies
  • M. Garcia-Hernandez, et al. Excited states in metal oxides by configuration interaction and multireference perturbation theory
  • C. Sousa, et al. Electrostatic effects in the heterolytic dissociation of hydrogen on magnesium oxide
  • C. Pisani, A.D'Ercole. A DFT study of CO adsorption on NiII ions 3-fold coordinated to silica
  • D. Costa, et al. A theoretical study of structure and reactivity of titanium chlorides
  • C. Martinsky, C. Minot. Phenomenological descriptionof D-wave condensates in high-Tc superconducting cuprates
  • E. Brandas, et al. Contents of Volume 1. Combined Index to Volumes 1 and 2.
巻冊次

: set ISBN 9780792367109

内容説明

This is one of two volumes which together comprise about 40 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 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.

目次

  • Part VI Response theory - properties and spectra: on gauge invariance and molecular electrodynamics, R.G. Woolley
  • quantum mechanics of electro-nuclear systems - towards a theory of chemical reactions, O. Tapia
  • theoretical study of regularities in atomic and molecular spectral properties, I. Martin, et al
  • excited states of hydrogen peroxide - an overview, P.K. Mukherjee, et al.
  • on electron dynamics in violent cluster excitations, P.G. Reinhard, E. Suraud
  • relativistic effects in non-linear atom-laser interactions at ultrahigh intensities, V. Veniard, et al. Part VII Reactive collisions and chemical reactions: semiclassical close-coupling description of electron transfer in multi-charged ion-atom collisions, J. Caillat, et al.
  • single and double electron capture in boron collision systems, M.C. Bacchus-Montabonel, P. Honvault. Theoretical study of the interaction of carbon dioxide with Sc, Ti, Ni, and Cu-atoms, F. Mele, et al. Part VIII Condensed matter: recurrent variational approach applied to the electronic structure of conjugated polymers, S. Pleutin, et al.
  • effects of solvation for (R,R)-tartaric acid amides, M. Hoffmann, J. Rychlewski
  • interpretation of vibrational spectra in electrochemical environments from first-principle calculations - computational strategies, M. Garcia-Hernandez, et al.
  • excited states in metal oxides by configuration interaction and multireference perturbation theory, C. Sousa, et al.
  • (Part contents).

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