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Julien / Delgado-Barrio / Maruani

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

Medium: Buch
ISBN: 978-94-007-8859-6
Verlag: Springer Netherlands
Erscheinungstermin: 28.10.2014
Lieferfrist: bis zu 10 Tage
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).

Produkteigenschaften


  • Artikelnummer: 9789400788596
  • Medium: Buch
  • ISBN: 978-94-007-8859-6
  • Verlag: Springer Netherlands
  • Erscheinungstermin: 28.10.2014
  • Sprache(n): Englisch
  • Auflage: 2006
  • Serie: Progress in Theoretical Chemistry and Physics
  • Produktform: Kartoniert, Paperback
  • Gewicht: 879 g
  • Seiten: 577
  • Format (B x H x T): 155 x 235 x 32 mm
  • Ausgabetyp: Kein, Unbekannt

Autoren/Hrsg.

Herausgeber

Julien, Jean-Pierre

Delgado-Barrio, Gerard

Maruani, Jean

Mayou, Didier

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.