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Three-dimensional quantum mechanical reactive scattering using symmetrized hyperspherical coordinates

Kuppermann, Aron and Hipes, Paul G. (1986) Three-dimensional quantum mechanical reactive scattering using symmetrized hyperspherical coordinates. Journal of Chemical Physics, 84 (10). pp. 5962-5964. ISSN 0021-9606.

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We report here the first three-dimensional (3D) reactive scattering calculations using symmetrized hyper-spherical coordinates (SHC). They show that the 3D local hyper-spherical surface function basis set leads to a very efficient computational scheme which should permit accurate reactive scattering calculations to be performed for a significantly large number of systems than has heretofore been possible.

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Additional Information:© 1986 American Institute of Physics. Received 20 February 1986; accepted 7 March 1986. Work supported in part by the U.S. Office of Scientific Research, Contract No. AFOSR-82-0341. Support from the U.S. Department of Energy, Grant No. DE-AS03-83ER13118 is also acknowledged. Work performed [by P.G.H.] in partial fulfillment of the requirements for the Ph.D. in Chemistry at the California Institute of Technology. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7371.
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Air Force Office of Scientific Research (AFOSR)AFOSR-82-0341
Department of Energy (DOE)DE-AS03-83ER13118
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Arthur Amos Noyes Laboratory of Chemical Physics7371
Issue or Number:10
Record Number:CaltechAUTHORS:KUPjcp86
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11453
Deposited By: Tony Diaz
Deposited On:08 Sep 2008 23:26
Last Modified:03 Oct 2019 00:19

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