Low-Lying Potential Energy Surfaces

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 of the art calculations with relevant experiments are included.

Edited by Mark R. Hoffmann, University of North Dakota, and Kenneth G. Dyall

Preface
1.: Mark R. Hoffmann and Kenneth G. Dyall: Overview: Accurate Description of Low-Lying Electronic States and Potential Energy Surfaces
Coupled Cluster Approaches:
2.: Xiangzhu Li and Josef Paldus: Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches
3.: Piotr Piecuch, Karol Kowalski, Ian S. O. Pimienta, and Stanislaw A. Kucharski: Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces
4.: Mark Wladyslawski and Marcel Nooijen: The Photoelectron Spectrum of the NO3 Radical Revisited: A Theoretical Investigation of Potential Energy Surfaces and Conical Intersections
5.: Martin Head-Gordon, Troy Van Voorhis, Steven R. Gwaltney, and Edward F. C. Byrd: Coupled Cluster Methods for Bond-Breaking
6.: Sudip Chattopadhyay, Uttam Sinha Mahapatra, Pradipta Ghosh, and Debashis Mukherjee: State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants
Other Electronic Structure Methods:
7.: Rajat K. Chaudhuri, Karl F. Freed, and Davin M. Potts: The Excited and Ion States of Allene
8.: Yuriy G. Khait and Mark R. Hoffmann: Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions
9.: Mark E. Casida: Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven
10.: P. W. Langhoff, J.A. Boatz, R. J. Hinde, and J.A. Sheehy: Spectral Theory of Chemical Bonding
11.: J. F. Harrison, R. W. Field, and C. C. Jarrold: Comparison of CaF, ZnF, CaO, and ZnO: Their Anions and Cations in Their Ground and Low-Lying Excited States
12.: Charles E. Miller: The X1(2(3/2) and X2(2(1/2) Potentials of the Halogen Monoxides: A Comparison of RKR and Ab Initio Results
13.: Dmitri G. Fedorov and Mark S. Gordon: Symmetry in Spin-Orbit Coupling
Chemical Dynamics:
14.: Toshinori Suzuki and Shinkoh Nanbu: Non-Adiabatic Bending Dissociation of OCS Induced by Orbital Unlocking
15.: Ramn Hernndez Lamoneda: Electronic Structure and Dynamics in the O4 System
16.: Mark R. Hoffmann and George C. Schatz: Model Studies of Intersystem Crossing Effects in the O + H2 Reaction
17.: Joel M. Bowman, Sergei Skokov, Shengli Zou, and Kirk Peterson: The Challenge of High-Resolution Dynamics: Rotationally Mediated Unimolecular Dissociation of HOCl
18.: Michael Baer: The Electronic Adiabatic-to-Diabatic Transformation Matrix and the Irreducible Representation of the Rotation Group
Larger Systems:
19.: J. Laane, Z. Arp, S. Sakurai, K. Morris, N. Meinander, T. Klots, E. Bondoc, K. Haller, and J. Choo: 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.: Nancy Makri and Jiushu Shao: Semiclassical Time Evolution in the Forward-Backward Stationary-Phase Limit
21.: Zhitao Cao, Brian J. Anderson, Jefferson W. Tester, and Bernhardt L. Trout: Development and Application of an Ab Initio Methane-Water Potential for the Study of Phase Equilibria of Methane Hydrates
Indexes
Author Index
Subject Index