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

Lederman, Steven M. and Marcus, R. A. (1988) The use of artificial intelligence methods in studying quantum intramolecular vibrational dynamics. Journal of Chemical Physics, 88 (10). pp. 6312-6321. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:LEDjcp88

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.454469DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/88/6312/1PublisherUNSPECIFIED
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.
Funders:
Funding AgencyGrant Number
U. S.-Spain Committee for Scientific and Technological CooperationUNSPECIFIED
National Science FoundationUNSPECIFIED
Office of Naval ResearchUNSPECIFIED
Subject Keywords:VIBRATIONAL STATES, ENERGY TRANSFER, POLYATOMIC MOLECULES, ARTIFICIAL INTELLIGENCE, QUANTUM MECHANICS, ALGORITHMS, DYNAMICS
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Arthur Amos Noyes Laboratory of Chemical Physics7694
Record Number:CaltechAUTHORS:LEDjcp88
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:LEDjcp88
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11614
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:13 Sep 2008 01:35
Last Modified:26 Dec 2012 10:17

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