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Vibrational energy redistribution across a heavy atom

Lederman, Steven M. and López, Vicente and Fairén, Victor and Voth, Gregory A. and Marcus, R. A. (1989) Vibrational energy redistribution across a heavy atom. Chemical Physics, 139 (1). pp. 171-184. ISSN 0301-0104. http://resolver.caltech.edu/CaltechAUTHORS:20150629-090950200

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Abstract

Vibrational energy relaxation is studied for a model system with two different ligands separated by a heavy atom, there being initially an excess energy in one metal-ligand subsystem. The model has eleven coordinates to achieve a high density of states (two coordinates for one metal-ligand subsystem and nine for the other). The behavior was studied using classical and quantum mechanical methods, and the results compared. Artificial intelligence searching was used in the quantum treatment, because of the large number of potentially contributing quantum states. For the present system the adiabatic separation of motion of the local group modes, previously characterized for a C-C-Sn ligand in a smaller system, still holds when the other ligand has this high density of states. Further, the agreement between the classical and quantum results is much improved over that obtained earlier for a four-coordinate symmetric system. In the latter case isolated intrinsic resonances were responsible for the “energy transfer” which was facilitated sometimes by tunneling. The present agreement of the classical and quantum calculations is generally quantitative at shorter times and at least qualitative for longer times for most states studied. This agreement is encouraging since the former can be less computationally intensive.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/0301-0104(89)90010-4 DOIArticle
http://www.sciencedirect.com/science/article/pii/0301010489900104PublisherArticle
Additional Information:© 1989 Elsevier Science Publishers B.V. Received 11 May 1989. It is a pleasure to acknowledge the support of the US-Spain committee for Scientific and Technological Cooperation, the Fondo National para el Desarrollo de la Investigatión Científica y Técnica of Spain (Grant number PB85-0079), the National Science Foundation and the Office of Naval Research. We would also like to acknowledge the computing facilities at CIEMAT (Madrid).
Funders:
Funding AgencyGrant Number
US-Spain Committee for Scientific and Technological CooperationUNSPECIFIED
Fondo National para el Desarrollo de la Investigatión Científica y Técnica of SpainPB85-0079
NSFUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
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Caltech Arthur Amos Noyes Laboratory of Chemical Physics7929
Record Number:CaltechAUTHORS:20150629-090950200
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20150629-090950200
Official Citation:Steven M. Lederman, Vicente López, Victor Fairén, Gregory A. Voth, R.A. Marcus, Vibrational energy redistribution across a heavy atom, Chemical Physics, Volume 139, Issue 1, 1 December 1989, Pages 171-184, ISSN 0301-0104, http://dx.doi.org/10.1016/0301-0104(89)90010-4. (http://www.sciencedirect.com/science/article/pii/0301010489900104)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:58656
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:06 Jul 2015 17:07
Last Modified:06 Jul 2015 17:07

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