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Asymptotic analysis of state-to-state tetraatomic reactions using row-orthonormal hyperspherical coordinates

Museth, Ken and Kuppermann, Aron (2001) Asymptotic analysis of state-to-state tetraatomic reactions using row-orthonormal hyperspherical coordinates. Journal of Chemical Physics, 115 (18). pp. 8285-8297. ISSN 0021-9606. doi:10.1063/1.1408288.

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The state-to-state asymptotic analysis of tetraatomic reactions is presented. It is assumed that the four-atom time-independent partial wave Schrödinger equation has been solved subject to the condition that in the limit of very compact geometries the wave function vanishes. These solutions are initially obtained in body-fixed row-orthonormal hyperspherical coordinates and transformed in the asymptotic arrangement channel regions of nuclear configuration space to Jacobi body-fixed coordinates. From the latter, compact explicit expressions for the reactance (R) and scattering (S) matrices, useful for accurate numerical calculations, are obtained. The different systems of coordinates used and their interrelations are given. The approach described is particularly well suited for implementation on massively parallel architectures and is appropriate for the calculation of benchmark-quality state-to-state integral and differential cross sections on currently available computers.

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Additional Information:©2001 American Institute of Physics. (Received 11 June 2001; accepted 13 August 2001) This research was supported in part by NSF Grant No. CHE9810050. One of the authors (K.M.) would like to acknowledge the Carlsberg Foundation for a post doctoral fellowship.
Subject Keywords:molecule-molecule reactions; Schrodinger equation; wave functions; S-matrix theory; chemistry computing; parallel architectures
Issue or Number:18
Record Number:CaltechAUTHORS:MUSCjcp01
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1297
Deposited By: Archive Administrator
Deposited On:09 Jan 2006
Last Modified:08 Nov 2021 19:09

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