Low-Lying Potential Energy Surfaces

Inbunden, Engelska, 2002

4 769 kr

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This volume examines the requirements for a well-balanced description of energetically low-lying potential energy surfaces and the phenomena that occur on them. The theoretical aspects of the volume differ from traditional theoretical symposia by focusing on multiple surfaces and regions of potential energy surfaces away from stationary points. It examines the theory and application of multi-reference and multiple surface techniques. Critical comparisons of state ofthe art calculations with relevant experiments are included.

Produktinformation

Utgivningsdatum2002-10-24
Mått156 x 237 x 28 mm
Vikt769 g
FormatInbunden
SpråkEngelska
FörlagOxford University Press Inc
ISBN9780841237926

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Preface ; 1. Overview: Accurate Description of Low-Lying Electronic States and Potential Energy Surfaces ; 2. Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches ; 3. Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces ; 4. The Photoelectron Spectrum of the NO3 Radical Revisited: A Theoretical Investigation of Potential Energy Surfaces and Conical Intersections ; 5. Coupled Cluster Methods for Bond-Breaking ; 6. State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants ; 7. The Excited and Ion States of Allene ; 8. Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions ; 9. Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven ; 10. Spectral Theory of Chemical Bonding ; 11. Comparison of CaF, ZnF, CaO, and ZnO: Their Anions and Cations in Their Ground and Low-Lying Excited States ; 12. The X1(2(3/2) and X2(2(1/2) Potentials of the Halogen Monoxides: A Comparison of RKR and Ab Initio Results ; 13. Symmetry in Spin-Orbit Coupling ; 14. Non-Adiabatic Bending Dissociation of OCS Induced by Orbital Unlocking ; 15. Electronic Structure and Dynamics in the O4 System ; 16. Model Studies of Intersystem Crossing Effects in the O + H2 Reaction ; 17. The Challenge of High-Resolution Dynamics: Rotationally Mediated Unimolecular Dissociation of HOCl ; 18. The Electronic Adiabatic-to-Diabatic Transformation Matrix and the Irreducible Representation of the Rotation Group ; 19. Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S0 and S1 ((, (*) States ; 20. Semiclassical Time Evolution in the Forward-Backward Stationary-Phase Limit ; 21. Development and Application of an Ab Initio Methane-Water Potential for the Study of Phase Equilibria of Methane Hydrates ; Indexes ; Author Index ; Subject Index