Research Catalog

Low-lying potential energy surfaces

Title: Low-lying potential energy surfaces / Mark R. Hoffmann, editor, Kenneth G. Dyall, editor.
Publication: Washington, DC : American Chemical Society : Distributed by Oxford University Press, [2002], ©2002.

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Status	Format	Access	Call Number	Item Location
Request for On-site Use Request Scan How do I pick up this item and when will it be ready?	Text	Request in advance	QD462.6.P64 L68 2002	Off-site

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Description

473 pages : illustrations; 24 cm.

Series Statement

ACS symposium series ; 828

Uniform Title

ACS symposium series ; 828.

Subject

Potential energy surfaces > Congresses

Bibliography (note)

Includes bibliographical references and indexes.

Contents

1. Overview: Accurate Description of Low-Lying Electronic States and Potential Energy Surfaces / Mark R. Hoffmann and Kenneth G. Dyall -- 2. Simultaneous Account of Dynamic and Nondynamic Correlations Based on Complementarity of CI and CC Approaches / Xiangzhu Li and Josef Paldus -- 3. Method of Moments of Coupled-Cluster Equations: A New Theoretical Framework for Designing "Black-Box" Approaches for Molecular Potential Energy Surfaces / Piotr Piecuch, Karol Kowalski, Ian S. O. Pimienta and Stanislaw A. Kucharski -- 4. The Photoelectron Spectrum of the NO[subscript 3] Radical Revisited: A Theoretical Investigation of Potential Energy Surfaces and Conical Intersections / Mark Wladyslawski and Marcel Nooijen -- 5. Coupled Cluster Methods for Bond-Breaking / Martin Head-Gordon, Troy Van Voorhis, Steven R. Gwaltney and Edward F. C. Byrd --
6. State-Specific Multireference Coupled Cluster-Based Methods for Potential Energy Surfaces and Their Approximate Variants / Sudip Chattopadhyay, Uttam Sinha Mahapatra, Pradipta Ghosh and Debashis Mukherjee -- 7. The Excited and Ion States of Allene / Rajat K. Chaudhuri, Karl F. Freed and Davin M. Potts -- 8. Hamiltonian Matrix Elements for the Table-CI Method Using Genealogical Configuration State Functions / Yuriy G. Khait and Mark R. Hoffmann -- 9. Jacob's Ladder for Time-Dependent Density-Functional Theory: Some Rungs on the Way to Photochemical Heaven / Mark E. Casida -- 10. Spectral Theory of Chemical Bonding / P. W. Langhoff, J. A. Boatz, R. J. Hinde and J. A. Sheehy -- 11. Comparison of CaF, ZnF, CaO, and ZnO: Their Anions and Cations in Their Ground and Low-Lying Excited States / J. F. Harrison, R. W. Field and C. C. Jarrold --
12. The X[subscript 1]([superscript 2][Pi][subscript 3/2]) and X[subscript 2] ([superscript 2][Pi][subscript 1/2]) Potentials of the Halogen Monoxides: A Comparison of RKR and Ab Initio Results / Charles E. Miller -- 13. Symmetry in Spin-Orbit Coupling / Dmitri G. Fedorov and Mark S. Gordon -- 14. Non-Adiabatic Bending Dissociation of OCS Induced by Orbital Unlocking / Toshinori Suzuki and Shinkoh Nanbu -- 15. Electronic Structure and Dynamics in the O[subscript 4] System / Ramon Hernandez Lamoneda -- 16. Model Studies of Intersystem Crossing Effects in the O + H[subscript 2] Reaction / Mark R. Hoffmann and George C. Schatz -- 17. The Challenge of High-Resolution Dynamics: Rotationally Mediated Unimolecular Dissociation of HOCl / Joel M. Bowman, Sergei Skokov, Shengli Zou and Kirk Peterson -- 18. The Electronic Adiabatic-to-Diabatic Transformation Matrix and the Irreducible Representation of the Rotation Group / Michael Baer --
19. Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S[subscript 0] and S[subscript 1] ([pi], [pi][superscript *]) States / J. Laane, Z. Arp, S. Sakurai, K. Morris, N. Meinander, T. Klots, E. Bondoc, K. Haller and J. Choo -- 20. Semiclassical Time Evolution in the Forward-Backward Stationary-Phase Limit / Nancy Makri and Jiushu Shao -- 21. Development and Application of an Ab Initio Methane-Water Potential for the Study of Phase Equilibria of Methane Hydrates / Zhitao Cao, Brian J. Anderson, Jefferson W. Tester and Bernhardt L. Trout.

ISBN

0841237921 (alk. paper)

LCCN

2002018582

OCLC

ocm49350962
SCSB-4308946

Owning Institutions

Columbia University Libraries