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Coplanar and collinear quantum mechanical reactive scattering: The importance of virtual vibrational channels in the H + H_2 exchange reaction

Kuppermann, Aron and Schatz, George C. and Baer, Michael (1974) Coplanar and collinear quantum mechanical reactive scattering: The importance of virtual vibrational channels in the H + H_2 exchange reaction. Journal of Chemical Physics, 61 (10). pp. 4362-4363. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20120802-132719548

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Abstract

We have performed accurate quantum mechanical calculations for the coplanar H + H_2 exchange reaction, using sufficient rotational and vibrational basis functions in the close-coupling expansion to ensure convergence. We repeated these calculations with a converged rotational basis set but with only one vibrational basis function, in analogy to what Saxon and Light and Wolken and Karplus, respectively, did for the similar coplanar and three dimensional reaction. The vibrationally converged and one-vibration results differ substantially for the coplanar as well as the collinear reaction, indicating the crucial role played by virtual vibrational channels.


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http://dx.doi.org/10.1063/1.1681746DOIUNSPECIFIED
http://link.aip.org/link/doi/10.1063/1.1681746PublisherUNSPECIFIED
Additional Information:© 1974 American Institute of Physics. Received 22 August 1974. Research supported in part by the U. S. Air Force Office of Scientific Research. National Science Foundation predoctoral fellow. Work performed in partial fulfillment of the requirements for the Ph. D. degree in Chemistry at the California Institute of Technology.
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Air Force Office of Scientific Research (AFOSR)UNSPECIFIED
NSF Predoctoral Fellowship UNSPECIFIED
Record Number:CaltechAUTHORS:20120802-132719548
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120802-132719548
Official Citation:Coplanar and collinear quantum mechanical reactive scattering: The importance of virtual vibrational channels in the H + H[sub 2] exchange reaction Aron Kuppermann, George C. Schatz, and Michael Baer, J. Chem. Phys. 61, 4362 (1974), DOI:10.1063/1.1681746
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32888
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:02 Aug 2012 23:04
Last Modified:26 Dec 2012 15:48

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