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Cross-correlation trajectory study of V-V energy transfer in HF-HF and DF-DF

Coltrin, M. E. and Koszykowski, M. L. and Marcus, R. A. (1980) Cross-correlation trajectory study of V-V energy transfer in HF-HF and DF-DF. Journal of Chemical Physics, 73 (8). pp. 3643-3652. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120718-155309804

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Abstract

Results of a fully three‐dimensional classical trajectory calculation of vibrational energy transfer are presented for the collision of HF(v=1) with HF(v=1) and its deuterium analog. A cross‐correlation method, together with quasiclassical trajectories, is introduced to relate the changes in vibrational states of the two molecules to probabilities and rate constants. Multiple collisions are found to make an important contribution to the vibrational energy transfer cross‐sections for the present potential surface. Vibrational anharmonicity is shown to decrease the energy transfer rate constant by a factor of ten, by causing the process to be further from exact resonance. Excellent agreement with experiment is obtained for the HF–HF and DF–DF systems.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.440591DOIUNSPECIFIED
http://jcp.aip.org/resource/1/jcpsa6/v73/i8/p3643_s1PublisherUNSPECIFIED
Additional Information:© 1980 American Institute of Physics. Received 13 March 1980; accepted 11 July 1980. This work supported by the U.S. Department of Energy.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)UNSPECIFIED
Subject Keywords:HYDROFLUORIC ACID, DEUTERIUM COMPOUNDS, FLUORIDES, VIBRATIONAL STATES, ENERGY TRANSFER, MOLECULE−MOLECULE COLLISIONS, THREE−DIMENSIONAL CALCULATIONS, TRAJECTORIES, CLASSICAL MECHANICS, CORRELATIONS, EXPERIMENTAL DATA
Classification Code:PACS: 34.50.Ez, 34.10.+x, 82.30.Cf
Record Number:CaltechAUTHORS:20120718-155309804
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120718-155309804
Official Citation:Cross‐correlation trajectory study of V–V energy transfer in HF–HF and DF–DF M. E. Coltrin, M. L. Koszykowski, and R. A. Marcus J. Chem. Phys. 73, 3643 (1980); http://dx.doi.org/10.1063/1.440591
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32570
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:19 Jul 2012 15:11
Last Modified:26 Dec 2012 15:37

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