The use of artificial intelligence methods in studying quantum intramolecular vibrational dynamics

Creators: Lederman, Steven M.; Marcus, R. A.

Abstract

Artificial intelligence methods are used to treat the time evolution in intramolecular quantum dynamics. Comparison is made of several AI search algorithms and evaluation functions in an application to the study of quantum intramolecular vibrational redistribution. A combination of a beam search and a best-first search is used, in conjunction with an accumulated evaluation function which encourages both searching and ultimately satisfying the uncertainty principle. The methods developed are applied to an 11-coordinate heavy central mass problem and used to treat both quantum beats and "dissipative" intramolecular energy transfer. Good agreement is obtained with the "exact" quantum dynamics.

Additional Information

© 1988 American Institute of Physics. Received 1 December 1987; accepted 8 January 1988. We would like to thank Stephen J. Klippenstein for particularly invaluable suggestions and discussions. We also thank Walter Nadler for his help in several aspects of this research, as well as Vicente Lopez and Victor Fairen for their important contributions in developing the model Hamiltonian. It is a pleasure to acknowledge the support of the National Science Foundation, the U.S.-Spain Committee for Scientific and Technological Cooperation, and the Office of Naval Research. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7694.

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