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On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H_2 Reaction

Marcus, R. A. (1967) On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H_2 Reaction. Journal of Chemical Physics, 46 (3). pp. 959-966. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120827-160539777

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Abstract

The statistical—dynamical model formulated in Paper I is applied to the H+H_(2)→H_(2)+H reaction and compared with the exact three‐dimensional classical‐mechanical computer calculations of reaction cross sections. Encouraging agreement is obtained in the low‐to‐moderate relative velocity range, without the use of adjustable parameters. At very high velocities the comparison indicates the occurrence of some vibrational nonadiabaticity. Calculations are presently in progress to see if this nonadiabaticity equals that expected from a companion paper on analytical mechanics of certain collisions. Applications are also made to several topics: relations between classical and quantum computer calculations of cross sections, between activation energy and the recently reported threshold energy of reaction (D+H_(2)_→DH+H), and tests of activated‐complex theory.


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http://dx.doi.org/10.1063/1.1840833DOIUNSPECIFIED
http://link.aip.org/link/doi/10.1063/1.1840833PublisherUNSPECIFIED
Additional Information:© 1967 American Institute of Physics. Received 16 June 1966. Supported by a grant from the National Science Foundation.
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Record Number:CaltechAUTHORS:20120827-160539777
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120827-160539777
Official Citation:On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H[sub 2] Reaction R. A. Marcus, J. Chem. Phys. 46, 959 (1967), DOI:10.1063/1.1840833
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:33580
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:27 Aug 2012 23:17
Last Modified:26 Dec 2012 16:03

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