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.

Zusammenfassung

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).

Inhalt
Quantum Chemical Methods.- THEORY AND COMPUTATION IN THE STUDY OF MOLECULAR STRUCTURE.- COUPLED-CLUSTERANDCONFIGURATION-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: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS.- GENERALIZED DIABATIC STUDY OF ETHYLENE ISOMERISM.- 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 RECPACCOUNTING FOR BREIT EFFECTS: URANIUM, PLUTONIUM AND SUPERHEAVY ELEMENTS 112, 113, 114.- P,T-PARITYVIOLATIONEFFECTS INPOLARHEAVY-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.- Complexes and Clusters.- STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS.- ABINITIO VAN DERWAALS POTENTIAL ENERGYSURFACES APPLICATION TO COMPLEXES OF BROMINE MOLECULE WITH HELIUM ATOMS.- ONE-ELECTRON PSEUDO-POTENTIAL INVESTIGATION OF Na(3p2P)Arn 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 O2 AND CO ON GOLD AND SILVER CLUSTERS.- THREE-GOLD CLUSTER AS PROTON ACCEPTOR IN NONCONVENTIONAL HYDROGEN BONDS O-HAu AND N-HAu.- MOLECULAR MODELLING OF METAL COMPLEXES WITH OPEN d-SHELL.- Complex Systems.- AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM.- AB-INITIO QUANTUM DIFFUSION IN QUASICRYSTALS.- TOWARDS NANOSTRUCTURED MATERIALS: AN EXAMPLE OF BORON NANOTUBES.- STOCHASTICOPTIMIZATION METHODS FOR PROTEIN FOLDING.