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Rotational energy transfer in hydrogen halide molecules at supersonic beam velocities

Turfa, Alexander F. and Marcus, R. A. (1979) Rotational energy transfer in hydrogen halide molecules at supersonic beam velocities. Journal of Chemical Physics, 70 (6). pp. 3035-3040. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:TURjcp79

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Abstract

Rotational energy transfer cross sections are calculated for HCl–HCl and HCl–HF collisions using classical trajectories. The exponential model for the rotational results is compared with transitions j-->j[prime] in collisions of a supersonic HCl molecular beam with a thermal beam. Reasonable agreement with the functional form of that model is obtained. The trajectory results indicate that some modification is needed in the exponential formula, to account for microscopic reversibility in rotor–rotor collisions. Using a simple intermolecular potential without adjustable parameters, in which the only anisotropic terms are of the dipolar and dispersion type (i.e., long range), reasonable agreement is obtained with the experimental constant for HCl–HCl in the exponential. Calculations are also described for HCl–HI and HCl–HBr collisions. Microscopic reversibility for the averaged cross sections is discussed in connection with the exponential model.


Item Type:Article
Additional Information:Copyright © 1979 American Institute of Physics Received 19 October 1978 We wish to thank Dr. W. K. Liu for his advice and assistance in this project. Support of the present research by a grant from the National Science Foundation is gratefully acknowledged. In additiuon, we wish to thank Control Data B. V., The Hague, for making available the computing facilities at the E.C.N.-N.S.P. Rekencentrum, Petten, North Holland, The Netherlands, where certain parts of the computations were performed. A portion of the work was performed while both authors were at the University of Illinois, and we are pleased to acknowledge support of this work there. Amos Arthur Noyes Laboratory of Chemical Physics Contribution No. 5899
Subject Keywords:HYDROCHLORIC ACID; HYDROFLUORIC ACID; HYDROBROMIC ACID; IODIDES; MOLECULE–MOLECULE COLLISIONS; MOLECULAR BEAMS; ROTATIONAL STATES; ENERGY TRANSFER; HYDROGEN COMPOUNDS
Record Number:CaltechAUTHORS:TURjcp79
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:TURjcp79
Alternative URL:http://dx.doi.org/10.1063/1.437789
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:4865
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Sep 2006
Last Modified:26 Dec 2012 09:02

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