Title Recent advances in the theory of chemical and physical systems : proceedings of the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004 / edited by Jean-Pierre Julien [and others]

Published Dordrecht : Springer, ©2006

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Description 1 online resource (xii, 590 pages) : illustrations Series Progress in theoretical chemistry and physics ; v. 15 Progress in theoretical chemistry and physics ; v. 15. Contents Cover -- Contents -- Preface -- Part I. Quantum Chemical Methods -- Theory and Computation in the Study of Molecular Structure -- Coupled-Cluster and Configuration-Interaction Approaches to Quasidegeneracy -- Noniterative Coupled-Cluster Methods for Excited Electronic States -- Excited State Self-consistent Field Theory using Even-tempered Primitive Gaussian Basis Sets -- Practicable Factorized TDLDA for Arbitrary Density- and Current- Dependent Functionals -- Inequalities Relating the Elements of the Second-Order Reduced Density Matrix -- Strutinsky's Shell-Correction Method in the Extended Kohn-Sham Scheme: Application to the Ionization Potential, Electron Affinity, Electronegativity and Chemical Hardness of Atoms -- Generalized Diabatic Study of Ethylene "Isomerism" -- Part II. Relativistic and Heavy-Element Systems -- Progress with BERTHA: a Relativistic Atomic and Molecular Structure Package -- Non-standard Representations of the Dirac Equation and the Variational Method -- Generalized RECP Accounting for Breit Effects: Uranium, Plutonium and Superheavy Elements 112, 113, 114 -- P, T-Parity Violation Effects in Polar Heavy-Atom Molecules -- QED Calculation of Heavy Multicharged Ions with Account for Correlation, Radiative and Nuclear Effects -- Quantum Calculation of Cooperative Muon-Nuclear Processes: Discharge of Metastable Nuclei During Negative Muon Capture -- Computer Simulations in Heavy Particle Collisions -- Part III. Complexes and Clusters -- Study of Interaction Abilities Using an Energy Partitioning Scheme in Some Water Clusters -- Ab initio van der Waals Potential Energy Surfaces. Application to Complexes of Bromine Molecule with Helium Atoms -- One-Electron Pseudo-Potential Investigation of Na(3p[sup(2)]P)Ar[sub(n)] Clusters: Electronically Excited Isomers and Emission Spectra -- Understanding Chemical Reactions Involving Non-Adiabatic Transitions: Predissociation of the Electronically Excited Li-HF Complex -- Density Functional Studies of Noble Metal Clusters. Adsorption of O[sub(2)] and CO on Gold and Silver Clusters -- Three-Gold Cluster as Proton Acceptor in Nonconventional Hydrogen Bonds O-H ... Au and N-H ... Au -- Molecular Modelling of Metal Complexes with Open d-Shell -- Part IV -- Complex Systems -- Ab-initio Gutzwiller Method: First Application to Plutonium -- Ab-initio Quantum Diffusion in Quasicrystals -- Towards Nanostructured Materials: an Example of Boron Nanotubes -- Stochastic Optimization Methods for Protein Folding -- Index -- Last Page Summary Advances in the Theory of Chemical and Physical Systems Proceedings of the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004 Pr J.-P. Julien, Dr J. Maruani, Pr D. Mayou, Dr S. Wilson, and Pr G. Delgado-Barrio Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects) Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins) This volume is an invaluable resource for all academics and researchers interested in theoretical, quantum or computational chemistry, physical chemistry and chemical physics, particularly molecular physics, condensed matter, heavy elements, complexes and clusters, and complex systems. It presents a selection of some of the most advanced methods, results and insights in these expanding areas Analysis Quantum systems Chemistry Physics QSCP chemie materialen materials fysische chemie physical chemistry materiaalkunde materials science Chemistry (General) Chemie (algemeen) Bibliography Includes bibliographical references and index Notes English Print version record In OhioLINK electronic book center SpringerLink Subject Quantum chemistry -- Congresses SCIENCE -- Chemistry -- Physical & Theoretical. Chimie. Science des matériaux. Quantum chemistry. Genre/Form Conference papers and proceedings. Conference papers and proceedings. Actes de congrès. Form Electronic book Author Julien, Jean-Pierre LC no. 2007440806 ISBN 9781402045288 140204528X 9781402045271 1402045271 6610625077 9786610625079

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