The Journal of
Physical Chemistry
0 Copyright, 1982, by the American Chemical Society
VOLUME 86, NUMBER 12
JUNE 10, 1982
American Conference on Theoretical Chemistry John C. Light, Chairman H. Fritz Schaefer, Vice-Chairman
Ernest R. Davidson, Treasurer University of Colorado, Boulder, Colorado June 22-26.1981
Introductory Remarks John C. Llght Department of Chemlstry, University of Chlcago, Chicago, Illlnols 60637
This issue of The Journal of Physical Chemistry presents papers from the American Conference on Theoretical Chemistry, held on June 22-26,1981 at Boulder, Colorado. The conference was sponsored in part by grants from the National Science Foundation, NASA-AMES Laboratory, and Battelle Institute. It was independently organized but was in one sense merely the latest in a long sequence of a dozen conferences on theoretical chemistry spanning 3 decades. Since it may be of some interest, I present the following information on prior conferences (kindly provided by Professor Klaus Ruedenberg): date; location; organizer/chairman; title (approximate number of participants). 1. June 1951; Shelter Island, Long Island, NY; R. S.
Mulliken; National Academy of Sciences Conference on Quantum-Mechanical Methods in Valence Theory (25) 2. December 1955; University of Texas, Austin, TX; F. A. Matsen; Molecular Quantum Mechanics (55) 3. July 1959; University of Colorado, Boulder, CO; R. G. Parr; Conference on Molecular Quantum Mechanics (100) 4. July 1962; Tilton School, Tilton, NH; H. Shull; Gordon Conference on Theoretical Chemistry (75) 5. June 1964; New Hampton School, New Hampton, NH, 0022-365418212086-211180 1.2510
M. Karplus; Gordon Conference on Theoretical Chemistry (115) 6. June 1966; Procter Academy, Andover, NH; W. T. Simpson; Gordon Conference on Theoretical Chemistry (130) 7. June 1968; Crystal Mountain, Washington; J. A. Pople; Gordon Conference on Theoretical Chemistry (110) 8. June 1970; Tilton School, Tilton, NH; A. Moscowitz; Gordon Conference on Theoretical Chemistry (140) 9. June 1972; University of Colorado, Boulder, CO; D. W. Smith; Summer Conference on Theoretical Chemistry 10. June 1975; University of Colorado, Boulder, CO; W. Kern; Summer Conference on Theoretical Chemistry 11. June 1978; University of Colorado, Boulder, CO; E. R. Davidson; Summer Conference on Theoretical Chemistry (190) 12. June 1981; University of Colorado, Boulder, CO; J. C. Light; American Conference on Theoretical Chemistry (219) The shift in 1972 from a biennial Gordon Conference to a triennial independent conference was made to use the excellent site at the University of Colorado in Boulder and to rotate with the triennial International Congress on Quantum Chemistry and the Canadian Conference on Theoretical Chemistry. The vitality of the field is clearly 0 1982 American Chemical Society
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The Journal of Physical Chemistry, Vol. 86, No. 12, 1982
indicated by the increasing number of attendees. The focus of the earlier conferences on quantum chemistry and quantum mechanical methods has broadened considerably over the years to include other areas of theoretical chemistry such as dynamics and statistical mechanics. This year an attempt was made to focus the conference on four areas: intramolecular dynamics of isolated molecules, new or different approaches to molecular quantum chemistry, dynamics in condensed systems, and gas-phase dynamics. (The focus on the first topic was sufficient for the appellation “Chaos Conference” to be unofficially attached.) About 220 scientists attended, gave -120 poster presentations, and listened to the 28 invited talks. A complete list of the invited speakers and their titles is given. The speakers were invited to submit papers on their talksto be published together in this issue. Although some felt their material had been published elsewhere, 23 papers including one poster paper were submitted and are published here. We believe they will be of interest to a number of chemists for their variety and depth, as well as for the new and interesting results presented in some areas. The Chairman for the next Conference is Professor H. F. Schaefer with Professor D. G. Truhlar as Vice-Chairman. It will be held June 15-20,1984 in the Grand Teton National Park, Jackson, Wyoming at the Jackson Lake Lodge. Invited Speakers and Their Titles: Bruce J. Berne (Columbia University). “Reaction Dynamics and Energy Transfer in a Simple Isomerization Reaction”. Michael V. Berry (Bristol University). “Energy Levels and Quantum States in Integrable and Ergodic Systems”. Joel M. Bowman (IIT). “Approximate Quantum Rate Constants and Cross Sections: New Approach to Some Old and New Problems”. Duane Carter, Ian Hamilton, and Paul Brumer (University of Toronto). “Model Studies in Intramolecular Dynamics and Nonlinear Mechanics”. John S. Dahler (University of Minnesota, Minneapolis). “Kinetic Theory of Simple Dense Fluids”. Marshall Fixman (Colorado State). ”Perspectives on the Computer Simulation of Polymer Dynamics”. Karl F. Freed (University of Chicago). “Is There a Bridge between Semiempirical and ab Initio Theories of Valence?” Eric J. Heller (University of California, Los Angeles). “The Classical Way to Molecular Spectroscopy and Dynamics”. Uzi Kaldor (Tel Aviv University). “A General-Model Space Diagrammatic Perturbation Theory”.
Raymond Kapral, Mark Schell, and Simon Fraser (University of Toronto). “Chaos and Fluctuations in Nonlinear Dissipative Systems”. Donald J. Kouri (University of Houston). “Molecular Collision Approximations: Problems and Possible New Ideas“. Vladimir 2.Kresin and William A. Lester, Jr. (University of California, Berkeley). “A New Adiabatic Approach to the Photodissociation of Polyatomic Molecules”. Norman H. March (Oxford University). “Electron Density Theory of Atoms and Molecules”. Rudolph A. Marcus (California Institute of Technology). “Intramolecular Dynamics and Energy Redistribution”. Edward A. McCullough, Jr. (Utah State). “Numerical Solution of the Restricted and Multiconfiguration Hartree-Fock Equations for Diatomic Molecules”. William H. Miller (University of California, Berkeley). “A Reaction Path Model for Polyatomic Reaction Dynamics: Tunneling, Vibrational Inelasticity, and Mode Specificity”. James T. Muckerman (Brookhaven National Laboratories). “Use of Diatomics-in-Molecules (DIM) Potential Energy Surfaces in Dynamical Calculations of Reactive Molecular Collisions”. Neil S. Ostlund (Carnegie-Mellon University). “Computational Chemistry and Computer Science”. David W. Oxtoby (University of Chicago). “Vibrational Relaxation in Liquids: Non-Markovian Effects”. Philip Pechukas (Columbia University). “Kolmogorov Entropy and “Quantum Chaos””. Herschel Rabitz (Princeton University). “Two New Integral Equations for Molecular Scattering”. William P. Reinhardt (University of Colorado, Boulder). “Chaotic Classical Dynamics: Implications for Semiclassical Quantization and Intramolecular Energy Flow”. Stuart A. Rice (University of Chicago). “What Does the Study of Chaotic Motion Teach Us about Intramolecular Dynamics?” Henry F. Schaefer, I11 (University of California, Berkeley). “The Loop-Driven Graphical Unitary Group Approach to the Electron Correlation Problem: New Directions and Recent Applications”. Donald G. Truhlar (University of Minnesota, Minneapolis). “Theoretical Studies of Chemical Reaction Rates”. Arieh Warshel (University of Southern California). “Molecular Dynamics of Light-Induced Reactions in Solutions and in Proteins”. Peter G. Wolynes (University of Illinois, Urbana). “New Pathways in Liquid State Quantum Physics”. Danny L. Yeager (Texas A&M University). “NewtonRaphson Approaches and Generalizations in Multiconfigurational Self-consistent Field Calculations”. Edward Hayes (National Science Foundation), banquet speaker.
