Low-Lying Potential Energy Surfaces ACS Symposium Series, Vol. No. 828

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.

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