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

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. Front Matter....Pages I-XII THEORY AND COMPUTATION IN THE STUDY OF MOLECULAR STRUCTURE....Pages 3-12 COUPLED-CLUSTERANDCONFIGURATION-INTERACTION APPROACHES TO QUASIDEGENERACY....Pages 13-43 NONITERATIVE COUPLED-CLUSTER METHODS FOR EXCITED ELECTRONIC STATES....Pages 45-106 EXCITED STATE SELF-CONSISTENT FIELD THEORY USING EVEN-TEMPERED PRIMITIVE GAUSSIAN BASIS SETS....Pages 107-126 PRACTICABLE FACTORIZED TDLDA FOR ARBITRARY DENSITY- AND CURRENT-DEPENDENT FUNCTIONALS....Pages 127-150 INEQUALITIES RELATING THE ELEMENTS OF THE SECOND-ORDER REDUCED DENSITY MATRIX....Pages 151-157 STRUTINSKY’S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMS....Pages 159-176 GENERALIZED DIABATIC STUDY OF ETHYLENE “ISOMERISM“....Pages 177-196 Front Matter....Pages I-XII PROGRESS WITH BERTHA: A RELATIVISTIC ATOMIC AND MOLECULAR STRUCTURE PACKAGE....Pages 199-215 NON-STANDARD REPRESENTATIONS OF THE DIRAC EQUATION AND THE VARIATIONAL METHOD....Pages 217-228 GENERALIZED RECPACCOUNTING FOR BREIT EFFECTS: URANIUM, PLUTONIUM AND SUPERHEAVY ELEMENTS 112, 113, 114....Pages 229-251 P,T-PARITYVIOLATIONEFFECTS INPOLARHEAVY-ATOM MOLECULES....Pages 253-283 QED CALCULATION OF HEAVY MULTICHARGED IONS WITH ACCOUNT FOR CORRELATION, RADIATIVE AND NUCLEAR EFFECTS....Pages 285-299 QUANTUM CALCULATION OF COOPERATIVE MUON-NUCLEAR PROCESSES: DISCHARGE OF METASTABLE NUCLEI DURING NEGATIVE MUON CAPTURE....Pages 301-307 COMPUTER SIMULATIONS IN HEAVY PARTICLE COLLISIONS....Pages 309-333 Front Matter....Pages I-XII STUDY OF INTERACTION ABILITIES USING AN ENERGY PARTITIONING SCHEME IN SOME WATER CLUSTERS....Pages 337-345 ABINITIO VAN DERWAALS POTENTIAL ENERGYSURFACES APPLICATION TO COMPLEXES OF BROMINE MOLECULE WITH HELIUM ATOMS....Pages 347-369 ONE-ELECTRON PSEUDO-POTENTIAL INVESTIGATION OF Na(3p 2 P)Ar n CLUSTERS: ELECTRONICALLY EXCITED ISOMERS AND EMISSION SPECTRA....Pages 371-383 UNDERSTANDING CHEMICAL REACTIONS INVOLVING NON-ADIABATIC TRANSITIONS: PREDISSOCIATION OF THE ELECTRONICALLY EXCITED Li-HF COMPLEX....Pages 385-405 DENSITY FUNCTIONAL STUDIES OF NOBLE METAL CLUSTERS. ADSORPTION OF O 2 AND CO ON GOLD AND SILVER CLUSTERS....Pages 407-432 Front Matter....Pages I-XII THREE-GOLD CLUSTER AS PROTON ACCEPTOR IN NONCONVENTIONAL HYDROGEN BONDS O-H...Au AND N-H...Au....Pages 433-450 MOLECULAR MODELLING OF METAL COMPLEXES WITH OPEN d -SHELL....Pages 451-505 Front Matter....Pages I-XII AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM....Pages 509-534 AB-INITIO QUANTUM DIFFUSION IN QUASICRYSTALS....Pages 535-546 TOWARDS NANOSTRUCTURED MATERIALS: AN EXAMPLE OF BORON NANOTUBES....Pages 547-556 STOCHASTICOPTIMIZATION METHODS FOR PROTEIN FOLDING....Pages 557-572

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).