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.

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

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Low-Lying Potential Energy Surfaces

Summary

Table of Contents

Supplemental Materials

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