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Hyperspherical Harmonics for Triatomic Systems

Wang, Desheng and Kuppermann, Aron (2003) Hyperspherical Harmonics for Triatomic Systems. Journal of Physical Chemistry A, 107 (37). pp. 7290-7310. ISSN 1089-5639. doi:10.1021/jp030435j.

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A recursion procedure for the analytical generation of hyperspherical harmonics for triatomic systems, in terms of row-orthonormal hyperspherical coordinates, is presented. Using this approach and an algebraic Mathematica program, these harmonics were obtained for all values of the hyperangular momentum quantum number up to 40 (about 2.3 million of them). Their properties are presented and discussed. Since they are regular at the poles of the triatomic kinetic energy operator, are complete, and are not highly oscillatory, they constitute an excellent basis set for calculating the local hyperspherical surface functions in the strong interaction region of nuclear configuration space. This basis set is, in addition, numerically very efficient and should permit benchmark-quality calculations of state-to-state differential and integral cross sections for those systems.

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Additional Information:© 2003 American Chemical Society. Received 11 April 2003. Published online 22 August 2003. Published in print 1 September 2003. This work has been supported in part by NSF Grant No. CHE-138091.
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Issue or Number:37
Record Number:CaltechAUTHORS:20170523-145321214
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Official Citation:Hyperspherical Harmonics for Triatomic Systems Desheng Wang and Aron Kuppermann The Journal of Physical Chemistry A 2003 107 (37), 7290-7310 DOI: 10.1021/jp030435j
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77667
Deposited By: Ruth Sustaita
Deposited On:24 May 2017 17:18
Last Modified:15 Nov 2021 17:32

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