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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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.
|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.|
|Subject Keywords:||HYDROGEN, CHEMICAL REACTION KINETICS, ATOM−MOLECULE COLLISIONS, POTENTIAL ENERGY, CROSS SECTIONS, SCHROEDINGER EQUATION|
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|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||12 Sep 2008 04:03|
|Last Modified:||26 Dec 2012 10:15|
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