Umfang:
Online-Ressource
,
graph. Darst.
Ausgabe:
Online-Ausg. 2006 Springer eBook Collection. Chemistry and Materials Science Electronic reproduction; Available via World Wide Web
ISBN:
9781402045288
Serie:
Progress in theoretical chemistry and physics 15
Inhalt:
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).
Anmerkung:
Includes bibliographical references and index
,
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
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STRUTINSKY'S SHELL-CORRECTION METHOD IN THE EXTENDED KOHN-SHAM SCHEME: APPLICATIONTOTHE IONIZATION POTENTIAL, ELECTRON AFFINITY, ELECTRONEGATIVITY AND CHEMICAL HARDNESS OF ATOMSGENERALIZED DIABATIC STUDY OF ETHYLENE "ISOMERISM"; 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
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QED CALCULATION OF HEAVY MULTICHARGED IONS WITH ACCOUNT FOR CORRELATION, RADIATIVE AND NUCLEAR EFFECTSQUANTUM CALCULATION OF COOPERATIVE MUON-NUCLEAR PROCESSES: DISCHARGE OF METASTABLE NUCLEI DURING NEGATIVE MUON CAPTURE; COMPUTER SIMULATIONS IN HEAVY PARTICLE COLLISIONS; 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
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UNDERSTANDING CHEMICAL REACTIONS INVOLVING NON-ADIABATIC TRANSITIONS: PREDISSOCIATION OF THE ELECTRONICALLY EXCITED Li-HF COMPLEXDENSITY 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; AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM; AB-INITIO QUANTUM DIFFUSION IN QUASICRYSTALS; TOWARDS NANOSTRUCTURED MATERIALS: AN EXAMPLE OF BORON NANOTUBES
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STOCHASTICOPTIMIZATION METHODS FOR PROTEIN FOLDING
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CoverContents -- Preface -- Part I. Quantum Chemical Methods -- Theory and Computation in the Study of Molecular Structure -- Coupled-Cluster and Configuration-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: Application to the Ionization Potential, Electron Affinity, Electronegativity and Chemical Hardness of Atoms -- Generalized Diabatic Study of Ethylene "Isomerism" -- Part II. 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 RECP Accounting for Breit Effects: Uranium, Plutonium and Superheavy Elements 112, 113, 114 -- P, T-Parity Violation Effects in Polar Heavy-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 -- Part III. Complexes and Clusters -- Study of Interaction Abilities Using an Energy Partitioning Scheme in Some Water Clusters -- Ab initio van der Waals Potential Energy Surfaces. Application to Complexes of Bromine Molecule with Helium Atoms -- One-Electron Pseudo-Potential Investigation of Na(3p[sup(2)]P)Ar[sub(n)] 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 O[sub(2)] 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 -- Part IV -- Complex Systems -- Ab-initio Gutzwiller Method: First Application to Plutonium -- Ab-initio Quantum Diffusion in Quasicrystals -- Towards Nanostructured Materials: an Example of Boron Nanotubes -- Stochastic Optimization Methods for Protein Folding -- Index -- Last Page.
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Electronic reproduction; Available via World Wide Web
Weitere Ausg.:
ISBN 9781402045271
Weitere Ausg.:
Erscheint auch als Druck-Ausgabe Recent advances in the theory of chemical and physical systems Berlin [u.a.] : Springer, 2006 ISBN 1402045271
Weitere Ausg.:
ISBN 9781402045271
Sprache:
Englisch
Schlagwort(e):
Dissipatives Quantensystem
;
Quantenchemie
;
Quantenphysik
;
Kongress
;
Konferenzschrift
DOI:
10.1007/1-4020-4528-X
URL:
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