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Quantum mechanical reactive scattering: An accurate three-dimensional calculation

Kuppermann, Aron and Schatz, George C. (1975) Quantum mechanical reactive scattering: An accurate three-dimensional calculation. Journal of Chemical Physics, 62 (6). pp. 2502-2504. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:KUPjcp75

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Abstract

Accurate three–dimensional (3–D) quantum–mechanical calculations of differential and total cross sections for the H + H2 exchange reaction on the Porter and Karplus potential energy surface have been performed. These are the first such calculations which are vibrationally and rotationally converged, and the results are believed to be accurate to 5% or better. They can serve as a comparison standard against which approximate methods can be tested.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.430733DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/62/2502/1PublisherUNSPECIFIED
Additional Information:© 1975 American Institute of Physics. Received 16 December 1974. We thank Ambassador College for generous use of their computational facilities. Work supported in part by the United States Air Force Office of Scientific Research. Work performed [by G.C.S.] in partial fulfillment of the requirements for the Ph.D. degree in chemistry at the California Institute of Technology. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No, 5022.
Funders:
Funding AgencyGrant Number
United States Air Force Office of Scientific ResearchUNSPECIFIED
Subject Keywords:HYDROGEN, CHEMICAL REACTION KINETICS, ATOM−MOLECULE COLLISIONS, POTENTIAL ENERGY, CROSS SECTIONS, SCHROEDINGER EQUATION
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics5022
Record Number:CaltechAUTHORS:KUPjcp75
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:KUPjcp75
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11540
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:12 Sep 2008 04:03
Last Modified:26 Dec 2012 10:15

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