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Hyperspherical harmonics for tetraatomic systems

Wang, Desheng and Kuppermann, Aron (2001) Hyperspherical harmonics for tetraatomic systems. Journal of Chemical Physics, 115 (20). pp. 9184-9208. ISSN 0021-9606. doi:10.1063/1.1412603.

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A recursion procedure for the analytical generation of hyperspherical harmonics for tetraatomic systems, in terms of row-orthonormal hyperspherical coordinates, is presented. Using this approach and an algebraic Mathematica program, these harmonics were obtained for values of the hyperangular momentum quantum number up to 30 (about 43.8 million of them). Their properties are presented and discussed. Since they are regular at the poles of the tetraatomic kinetic energy operator, are complete, and are not highly oscillatory, they constitute an excellent basis set for performing a partial wave expansion of the wave function of the corresponding Schrödinger equation 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:© 2001 American Institute of Physics. (Received 26 July 2001; accepted 29 August 2001) This work has been supported in part by NSF Grant No. CHE 9810050.
Funding AgencyGrant Number
NSFCHE 98-10050
Subject Keywords:recursion method; molecular electronic states; Schrodinger equation; wave functions
Issue or Number:20
Record Number:CaltechAUTHORS:WANjcp01
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1296
Deposited By: Archive Administrator
Deposited On:09 Jan 2006
Last Modified:08 Nov 2021 19:09

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