Recent advances in the theory of chemical and physical systems
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 Th...
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| Auteur principal: | |
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| Autres auteurs: | , , |
| Format: | Livre numérique |
| Langue: | Anglais |
| Publié: |
Dordrecht :
Springer Netherlands
[20..].
Cham : Springer Nature |
| Édition: | 1st ed. 2006. |
| Collection: | Progress in Theoretical Chemistry and Physics
15 |
| Accès en ligne: | Accès sur la plateforme de l'éditeur Accès sur la plateforme Istex Accès Université d'Orléans Accès INSA CVL |
| Note: |
Archives Springer e-books (Licence nationale) Archives Springer e-books (Licence nationale) |
| Autres localisations: | Voir dans le Sudoc |
| Edition sous un autre format: | • Recent Advances in the Theory of Chemical and Physical Systems, Texte imprimé, 9781402045271 • Recent Advances in the Theory of Chemical and Physical Systems, Texte imprimé, 9789048107568 • Recent Advances in the Theory of Chemical and Physical Systems, Texte imprimé, 9789400788596 |
Table des matières:
- 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-H Au AND N-H Au 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