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Intramolecular dynamics. II. Artificial intelligence search evaluation function and treatment of resonance centers for large systems

Zhang, Yongfang and Marcus, R. A. (1992) Intramolecular dynamics. II. Artificial intelligence search evaluation function and treatment of resonance centers for large systems. Journal of Chemical Physics, 96 (8). pp. 6065-6072. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:ZHAjcp92a

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Abstract

The role of resonance centers in obtaining large size matrices via an artificial intelligence (AI) search is discussed. The results are used to develop for an AI search an evaluation function which takes cognizance of isolated internal resonances in these many-state systems. The effect of later-accepted states on resonance centers is included. This evaluation function and one without a resonance factor are used in Part III of this series. A search is made there to select zeroth-order vibrational states of benzene that are used in a diagonalization treatment of CH overtone spectra. When there are many overlapping resonances, as in that case, a comparison of results obtained with those two types of evaluation function is of particular interest.


Item Type:Article
Additional Information:Copyright © 1992 American Institute of Physics. Received 20 December 1990; accepted 6 January 1992. This research was supported by the Caltech Consortium in Chemistry and Chemical Engineering; Founding Members: E.I. du Pont de Nemours and Company, Inc., Eastman Kodak COmpany, and Minnesota Mining and Manufacturing Company. It is a pleasure to acknowledge also the support of this research by a grant from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 8370.
Subject Keywords:MATRICES, ARTIFICIAL INTELLIGENCE, RESONANCE, ENERGY LEVELS, FUNCTIONS, VIBRATIONAL STATES, BENZENE, HYDROCARBONS, HARMONICS, ENERGY SPECTRA, RELAXATION, CHEMISTRY, MOLECULES, QUANTUM MECHANICS, INTERMOLECULAR FORCES, MOLECULES, SIZE
Record Number:CaltechAUTHORS:ZHAjcp92a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:ZHAjcp92a
Alternative URL:http://dx.doi.org/10.1063/1.462648
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10432
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:06 May 2008
Last Modified:26 Dec 2012 10:00

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