The recent advances in the related areas of chaotic non-linear classical dynamics, unimolecular dynamics, intramolecular energy flow, and dynamical foundations of statistical theories of unimolecular processes have attracted many workers in theoretical chemistry. The problem of relating classical chaos to quantum properties is of importance to chemists in that a proper statement of the correspondence principle is needed to justify the use of classical dynamics in the simulation of reaction dynamics or spectra. Where will classical dynamics give an adequate description of unimolecular dissociation in a system of many degrees of freedom? When will classical dynamical barriers give classical rates which are underestimates of true rates? Conversely, when will quantum localization give rates which are slower than estimates made on the basis of classical dynamics? The importance of these questions for chemistry, and the high interest in them suggests that an informal workshop might be quite fruitful.
We propose to hold a small "trial run" or prototype workshop in this area in the summer of 1985. A small group of relatively young scientists, all actively involved in this field, will provide an opportunity to assess the value of the intense yet informal atmosphere of such a workshop.
Specific topics to be discussed will revolve around:
(1) nature and origins of chaos in deterministic systems, the role of non-linear resonance in intramolecular processes
(2) statistical theories, diffusion in phase space, transition state theory for unimolecular processes
(3) the realtion of classical chaos to quantum theory via semi-classical quantization of chaotic motion
(4) "quantum chaos," and the quantum dynamics of intramolecular and dissociative processes
The goal of the workshop will be to allow informal working relationships among younger scientists to develop, with the aim of fostering synergistic efforts in a very complex and multifacited field. As such informal relationships do not appear automatically, it is, however, necessary to provide a structured format, but one that does not dominate the workshop. It is proposed that formal discussion/presentations, based on ongoing and even incomplete work, will take place on Monday, Tuesday, Friday and Saturday mornings, for a total of eight sessions in the 14 day period. While the structure of each of each session is a strong function of the eventual participants, it is hoped that each (3 to 5 hour) session will consist of background, current work, and then most importantly, presentation of work in progress, and what are the hard problems yet to be overcome.
Within the past months, I [Bill Reinhardt] have contacted several rather different groups of scientists. It is clear that well established scientists (in the 40+ age group) in the theoretical chemistry community are not used to the idea of a summer institute, and have full summer programs in any case. However, when discussing the idea of a summer workshop on dynamical theories of intramolecular processes with young assistant professors, the idea was greeted with nothing but instant and avid enthusiasm! It is thus clear where we can start to build a theoretical summer program, and I propose to attempt to attract a group of five to six assistant professor level scientists, and an equal number of postdoctrals and advanced graduate students. At later stages of the organization, more senior workers will not be refused in small numbers! All attendees will be expected to be at a level where they can bring substantial work in progress, and even manuscripts in preparation. Attempts will be made to have micro-computer facilities (eg IBM PC XT or AT).
Participants:
Florentino Borondo, Univ. Autonoma De Madrid
Robert C. Brown, University of Texas
Michael J. Davis, Argonne National Laboratory
Nelson DeLeon, Yale University
John Frederick, Harvard University
Richard Gillian, University of Pennsylvania
Stephen Gray, University of Chicago
Charles Jaffe, West Virginia University
Mike Kellman
Nancy Makri
Ceferino Obcemea, University of Florida
Chris Patterson, LANL
William Reinhardt, University of Pennsylvania
Randy Shirts, University of Utah
Ned Sibert, University of California, Berkeley
Rex Skodje, University of Colorado
David Tannor, University of Chicago
Greg Voth, Caltech
Telluride School