Published March 2, 1995
| public
Journal Article
IVR in Overtones of the Acetylenic C-H Stretch in Propyne
Abstract
Quantum calculations are reported for the high-resolution spectra and dynamics of the first and second overtone of the acetylenic C-H stretch (ν_1) in propyne. The calculational method used is similar to that we have used earlier for lower energy states. Lack of low-order Fenni resonances lead to a vibrational superexchange mechanism of decay of the initially populated bright state. The importance of the total density of states and quartic couplings between zeroth-order states is investigated. Comparison with recent experimental results is discussed.
Additional Information
© 1995 American Chemical Society. Received: October 4, 1994; In Final Form: November 29, 1994. It is a pleasure to acknowledge the many insightful contributions of a friend and colleague, Stuart Rice, and to dedicate this article to him. This work is supported in part by the Caltech-JPL CRAY Supercomputing project. The calculations described here have been performed on the JPL-CRAY Y-MP2E/232. We thank Xueyu Song for useful discussions and are pleased to acknowledge the financial support of the National Science Foundation.Additional details
- Eprint ID
- 58168
- DOI
- 10.1021/j100009a026
- Resolver ID
- CaltechAUTHORS:20150610-135730980
- Caltech-JPL CRAY Supercomputing Project
- NSF
- Created
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2015-06-10Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field
- Other Numbering System Name
- Caltech Arthur Amos Noyes Laboratory of Chemical Physics
- Other Numbering System Identifier
- 8891