Low-Lying Potential Energy Surfaces

by Hoffmann, Mark R.; Dyall, Kenneth G.

• ISBN13: 9780841237926
• ISBN10: 0841237921
• Format: Hardcover
• Copyright: 2002-09-19
• Publisher: American Chemical Society

Summary

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.

Table of Contents

Preface	xi
Overview: Accurate Description of Low-Lying Electronic States and Potential Energy Surfaces	1	(9)
Mark R. Hoffmann
Kenneth G. Dyall
Coupled Cluster Approaches
Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches	10	(21)
Xiangzhu Li
Josef Paldus
Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing ``Black-Box'' Approaches for Molecular Potential Energy Surfaces	31	(34)
Piotr Piecuch
Karol Kowalski
Ian S. O. Pimienta
Stanislaw A. Kucharski
The Photoelectron Spectrum of the NO3 Radical Revisited: A Theoretical Investigation of Potential Energy Surfaces and Conical Intersections	65	(28)
Mark Wladyslawski
Marcel Nooijen
Coupled Cluster Methods for Bond-Breaking	93	(16)
Martin Head-Gordon
Troy Van Voorhis
Steven R. Gwaltney
Edward F. C. Byrd
State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants	109	(45)
Sudip Chattopadhyay
Uttam Sinha Mahapatra
Pradipta Ghosh
Debashis Mukherjee
Other Electronic Structure Methods
The Excited and Ion States of Allene	154	(22)
Rajat K. Chaudhuri
Karl F. Freed
Davin M. Potts
Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions	176	(23)
Yuriy G. Khait
Mark R. Hoffmann
Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven	199	(22)
Mark E. Casida
Spectral Theory of Chemical Bonding	221	(17)
P. W. Langhoff
J. A. Boatz
R. J. Hinde
J. A. Sheehy
Comparison of CaF, ZnF, CaO, and ZnO: Their Anions and Cations in Their Ground and Low-Lying Excited States	238	(22)
J. F. Harrison
R. W. Field
C. C. Jarrold
The X1(2Π3/2) and X2(2Π1/2) Potentials of the Halogen Monoxides: A Comparison of RKR and Ab Initio Results	260	(16)
Charles E. Miller
Symmetry in Spin-Orbit Coupling	276	(24)
Dmitri G. Fedorov
Mark S. Gordon
Chemical Dynamics
Non-Adiabatic Bending Dissociation of OCS Induced by Orbital Unlocking	300	(14)
Toshinori Suzuki
Shinkoh Nanbu
Electronic Structure and Dynamics in the O4 System	314	(15)
Ramon Hernandez Lamoneda
Model Studies of Intersystem Crossing Effects in the O + H2 Reaction	329	(17)
Mark R. Hoffmann
George C. Schatz
The Challenge of High-Resolution Dynamics: Rotationally Mediated Unimolecular Dissociation of HOCI	346	(15)
Joel M. Bowman
Sergei Skokov
Shengli Zou
Kirk Peterson
The Electronic Adiabatic-to-Diabatic Transformation Matrix and the Irreducible Representation of the Rotation Group	361	(19)
Michael Baer
Larger Systems
Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S0 and S1 (π, π*) States	380	(20)
J. Laane
Z. Arp
S. Sakurai
K. Morris
N. Meinander
T. Klots
E. Bondoc
K. Haller
J. Choo
Semiclassical Time Evolution in the Forward--Backward Stationary-Phase Limit	400	(18)
Nancy Makri
Jiushu Shao
Development and Application of an Ab Initio Methane--Water Potential for the Study of Phase Equilibria of Methane Hydrates	418	(29)
Zhitao Cao
Brian J. Anderson
Jefferson W. Tester
Bernhardt L. Trout
Indexes
Author Index	447	(2)
Subject Index	449