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Analytical Mechanics of Chemical Reactions. VI. Rotational and Vibrational Distributions of the H + H_2 Reaction in a Plane

Wu, Shiou-Fu and Marcus, R. A. (1972) Analytical Mechanics of Chemical Reactions. VI. Rotational and Vibrational Distributions of the H + H_2 Reaction in a Plane. Journal of Chemical Physics, 56 (7). pp. 3519-3532. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120727-105943941

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Abstract

Rotational and vibrational distributions for the exchange reaction H+H_(2)→H_(2)+H are obtained numerically for reaction in a plane and compared with the vibrationally adiabatic solutions. Evidence is obtained regarding the two adiabatic solutions for the final rotational state predicted earlier and for the disappearance of one of these at higher initial relative velocity. Good agreement between calculations based on natural collision coordinates and these based on Cartesian coordinates was found, where tested. The vibrational motion for reaction in a plane is fairly adiabatic on the average at energies of thermal interest. Connections with other properties are noted. The results support the idea of statistical adiabaticity suggested earlier in this series and thus support a derivation of activated complex theory based on this concept.


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http://dx.doi.org/10.1063/1.1677727DOIUNSPECIFIED
http://link.aip.org/link/doi/10.1063/1.1677727PublisherUNSPECIFIED
Additional Information:© 1972 American Institute of Physics. Received 16 August 1971. Acknowledgement is made to the National Science Foundation and to the donors of the Petroleum Research Fund, administered by the American Chemical Society, for their support of this research.
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Record Number:CaltechAUTHORS:20120727-105943941
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120727-105943941
Official Citation:Analytical Mechanics of Chemical Reactions. VI. Rotational and Vibrational Distributions of the H + H[sub 2] Reaction in a Plane Shiou-fu Wu and R. A. Marcus, J. Chem. Phys. 56, 3519 (1972), DOI:10.1063/1.1677727
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32767
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:30 Jul 2012 15:10
Last Modified:26 Dec 2012 15:45

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