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Application of artificial intelligence methods to intramolecular dynamics calculations

✍ Scribed by Steven M. Lederman; Stephen J. Klippenstein; R.A. Marcus

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
532 KB
Volume
146
Category
Article
ISSN
0009-2614

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✦ Synopsis

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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