Recent Advances in the Theory of Chemical and Physical Systems [E-Book] / edited by JEAN-PIERRE JULIEN, JEAN MARUANI, DIDIER MAYOU, STEPHEN WILSON, GERARDO DELGADO-BARRIO.
DELGADO-BARRIO, GERARDO. (editor)
JULIEN, JEAN-PIERRE. (editor) / MARUANI, JEAN. (editor) / MAYOU, DIDIER. (editor) / WILSON, STEPHEN. (editor)
Dordrecht : Springer Netherlands, 2006
XI, 577 p. online resource.
englisch
9781402045288
10.1007/1-4020-4528-X
Progress in Theoretical Chemistry and Physics ; 15
Full Text
Table of Contents:
  • 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.