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Published October 15, 1992 | public
Journal Article Open

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

Abstract

The electronic states of the ionic excimer Ar + + 2 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 + + 2 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.

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August 22, 2023
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