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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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.
|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|
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|Deposited On:||06 May 2008|
|Last Modified:||26 Dec 2012 10:00|
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