Approximate calculation of the Jahn–Teller energy and Ham reduction factor for CH3S
Author:
- 15 December 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (12) , 7298-7300
Abstract
The difference in the spin–orbit splittings of CH3S and CD3S, the value of ν5 for CH3S, and the Teller–Redlich rule for CH3S/CD3S and CH3O/CD3O are used to make an approximate calculation of the Jahn–Teller energy and Ham reduction factor p for CH3S. The results are EJT=95 cm−1 and p=0.79. The results indicate that the unpaired electron in CH3S is localized on the sulfur atom.Keywords
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