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Libro
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- Genere: Libro
- Lingua: Inglese
- Editore: Springer Netherlands
- Pubblicazione: 04/2006
- Edizione: 2006
Recent Advances in the Theory of Chemical and Physical Systems
julien jean-pierre (curatore); maruani jean (curatore); mayou didier (curatore); delgado-barrio gerard (curatore)
216,98 €
206,13 €
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TRAMA
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).SOMMARIO
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.ALTRE INFORMAZIONI
- Condizione: Nuovo
- ISBN: 9781402045271
- Collana: Progress in Theoretical Chemistry and Physics
- Dimensioni: 235 x 155 mm
- Formato: Copertina rigida
- Illustration Notes: XI, 577 p.
- Pagine Arabe: 577
- Pagine Romane: xi