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Application of artificial intelligence methods to intramolecular dynamics calculations

Lederman, Steven M. and Klippenstein, Stephen J. and Marcus, R. A. (1988) Application of artificial intelligence methods to intramolecular dynamics calculations. Chemical Physics Letters, 146 (1-2). pp. 7-12. ISSN 0009-2614. doi:10.1016/0009-2614(88)85040-1.

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The application of artificial intelligence (AI) methods to the determination of intramolecular quantum dynamics for multidimensional systems is described. An AI method based on a physically motivated search algorithm and evaluation function is considered. In both the cases of quantum beats and energy “dissipation” the results for the intramolecular vibrational energy redistribution within an eleven-coordinate model system are shown to be accurate with a considerably reduced number of basis states.

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URLURL TypeDescription DOIArticle
Marcus, R. A.0000-0001-6547-1469
Additional Information:© 1988 Elsevier Science Publishers B.V. Received 24 November 1987; in final form 22 February 1988. The authors would like to 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 US-Spain Committee for Scientific and Technological Cooperation, and the Office of Naval Research.
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US-Spain Committee for Scientific and Technological CooperationUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics7770
Issue or Number:1-2
Record Number:CaltechAUTHORS:20150617-125717488
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Official Citation:Steven M. Lederman, Stephen J. Klippenstein, R.A. Marcus, Application of artificial intelligence methods to intramolecular dynamics calculations, Chemical Physics Letters, Volume 146, Issues 1–2, 29 April 1988, Pages 7-12, ISSN 0009-2614, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58323
Deposited By: Tony Diaz
Deposited On:17 Jun 2015 20:34
Last Modified:10 Nov 2021 22:03

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