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Cross-correlation trajectory study of vibrational relaxation of DF(v = 1 to 7) by DF(v = 0) and of HF by HF

Coltrin, M. E. and Marcus, R. A. (1982) Cross-correlation trajectory study of vibrational relaxation of DF(v = 1 to 7) by DF(v = 0) and of HF by HF. Journal of Chemical Physics, 76 (5). pp. 2379-2383. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:COLjcp82

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Abstract

Three-dimensional quasiclassical trajectories and a cross-correlation method of analysis are used to study the vibrational relaxation of DF(v1 = 1 to 7) by DF(v2 = 0). Rate constants are calculated for V–V and V–R, T energy transfer. As was seen in earlier studies on HF–HF, the V–R, T mechanism becomes increasingly important at higher initial v1, as the V–V transfer moves further off resonance and also becomes increasingly endothermic. Both factors contribute to the decrease of V–V transfer rates with increasing v1 for the higher values of v1. Comparisons are made with results of a classical path study of vibrational relaxation in DF–DF and with experiment where possible. New results on the HF–HF V–V transfer rates are presented.


Item Type:Article
Additional Information:Copyright © 1982 American Institute of Physics. (Received 25 September 1981; accepted 12 November 1981) It is a pleasure to acknowledge the support of this research by the U.S. Department of Energy and the National Science Foundation. A.A. Noyes Laboratory of Chemical Physics, Contribution No. 6439.
Subject Keywords:HYDROFLUORIC ACID, VIBRATIONAL STATES, RELAXATION, KINETICS, ENERGY TRANSFER, MOLECULE−MOLECULE COLLISIONS, DEUTERIUM, ISOTOPE EFFECTS
Record Number:CaltechAUTHORS:COLjcp82
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:COLjcp82
Alternative URL:http://dx.doi.org/10.1063/1.443265
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10713
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:04 Jun 2008
Last Modified:26 Dec 2012 10:04

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