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Intramolecular dynamics. III. Theoretical studies of the CH overtone spectra for benzene

Zhang, Yongfeng and Marcus, R. A. (1992) Intramolecular dynamics. III. Theoretical studies of the CH overtone spectra for benzene. Journal of Chemical Physics, 97 (8). pp. 5283-5295. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:ZHAjcp92b

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Abstract

The electronic states of the ionic excimer Ar<sup> + + </sup><sub>2</sub> are calculated using ab initio multireference configuration interaction and effective core pseudopotentials. Among states dissociating into Ar+(2P)+Ar+(2P), all are found to be repulsive, except the ground state, which occurs to be quasibound near Re=4.1a0 with a well depth of >=230 cm^−1. All states originating from Ar++(3P,1D,1S)+Ar are bound with dissociation energies in the range 3200–4500 cm^−1 and equilibrium distances between 5.6a0 and 6a0. Simulation emission spectra from bound excited states are derived from the calculated potentials and the possible contribution of the Ar<sup> + + </sup><sub>2</sub> ion to the third continuum fluorescence is discussed.


Item Type:Article
Additional Information:Copyright © 1992 American Institute of Physics. Received 18 January 1991; accepted 6 July 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. 8381.
Subject Keywords:ARGON IONS, ELECTRONIC STRUCTURE, EXCIMERS, AB INITIO CALCULATIONS, CONFIGURATION INTERACTION, PSEUDOPOTENTIAL, DISSOCIATION, GROUND STATES, EXCITED STATES, BOUND STATE, STIMULATED EMISSION, FLUORESCENCE
Record Number:CaltechAUTHORS:ZHAjcp92b
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:ZHAjcp92b
Alternative URL:http://dx.doi.org/10.1063/1.463789
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10433
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:06 May 2008
Last Modified:26 Dec 2012 10:00

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