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IVR in Overtones of the Acetylenic C-H Stretch in Propyne

Mehta, Aseem and Stuchebrukhov, A. A. and Marcus, R. A. (1995) IVR in Overtones of the Acetylenic C-H Stretch in Propyne. Journal of Physical Chemistry, 99 (9). pp. 2677-2683. ISSN 0022-3654. doi:10.1021/j100009a026.

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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.

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Marcus, R. A.0000-0001-6547-1469
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.
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Caltech-JPL CRAY Supercomputing ProjectUNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics8891
Issue or Number:9
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Official Citation:IVR in Overtones of the Acetylenic C-H Stretch in Propyne Aseem Mehta, A. A. Stuchebrukhov, and R. A. Marcus The Journal of Physical Chemistry 1995 99 (9), 2677-2683 DOI: 10.1021/j100009a026
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58168
Deposited By: Tony Diaz
Deposited On:10 Jun 2015 21:18
Last Modified:10 Nov 2021 22:00

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