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Ab initio determination of mode coupling in HSSH - The torsional splitting in the first excited S-S stretching stateA mechanism for the enhanced splitting detected in the millimeter-wave rotational spectra of the first excited S-S stretching state of HSSH (disulfane) has been studied. The mechanism, which involves a potential coupling between the first excited S-S stretching state and excited torsional states, has been investigated in part by the use of ab initio theory. Based on an ab initio potential surface, coupling matrix elements have been calculated, and the amount of splitting has then been estimated by second-order perturbation theory. The result, while not in quantitative agreement with the measured splitting, lends plausibility to the assumed mechanism.
Document ID
19900028306
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Herbst, Eric
(Cologne Univ. Germany)
Winnewisser, G.
(Cologne Univ. Germany)
Yamada, K. M. T.
(Koeln, Universitaet Cologne, Federal Republic of Germany, United States)
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 14, 2013
Publication Date
November 15, 1989
Publication Information
Publication: Journal of Chemical Physics
Volume: 91
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
90A15361
Funding Number(s)
CONTRACT_GRANT: NAG2-16
CONTRACT_GRANT: NSF CHE-85-15331
CONTRACT_GRANT: DFG-SFB-301
Distribution Limits
Public
Copyright
Other

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