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Incorporating the Geometric Phase Effect in Triatomic and Tetraatomic Hyperspherical Harmonics

Kuppermann, Aron (2006) Incorporating the Geometric Phase Effect in Triatomic and Tetraatomic Hyperspherical Harmonics. Journal of Physical Chemistry A, 110 (2). pp. 809-816. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20170606-100810086

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Abstract

Hyperspherical harmonics in the democratic row-orthonormal hyperspherical coordinates are very appropriate basis sets for performing reactive scattering calculations for triatomic and tetraatomic systems. The mathematical conditions for incorporating the geometric phase effect in these harmonics are given. These conditions are implemented for triatomic systems, and their explicit analytical expressions in terms of Jacobi polynomials, in both the absence and presence of the geometric phase effect, are given.


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http://dx.doi.org/10.1021/jp054597mDOIArticle
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Additional Information:© 2006 American Chemical Society. Received 15 August 2005. Published online 12 January 2006. Published in print 1 January 2006. Don Truhlar was one of my first graduate students at Caltech. He was extraordinary, and I developed high expectations for his future. He has more than fulfilled them, and I am very proud of his accomplishments. It is with great pleasure that I contribute this paper to the special issue commemorating his 60th birthday. I thank Desheng Wang and Bruno Lepetit for useful discussions of some of the contents of this paper. This work was supported in part by NSF grant CHE-138091.
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NSFCHE-138091
Issue or Number:2
Record Number:CaltechAUTHORS:20170606-100810086
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20170606-100810086
Official Citation:Incorporating the Geometric Phase Effect in Triatomic and Tetraatomic Hyperspherical Harmonics Aron Kuppermann The Journal of Physical Chemistry A 2006 110 (2), 809-816 DOI: 10.1021/jp054597m
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:77963
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Jun 2017 17:29
Last Modified:03 Oct 2019 18:03

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