Wang, Desheng and Kuppermann, Aron (2009) Analytical Derivation of Row-Orthonormal Hyperspherical Harmonics for Triatomic Systems. Journal of Physical Chemistry A, 113 (52). pp. 15384-15410. ISSN 1089-5639 http://resolver.caltech.edu/CaltechAUTHORS:20100128-080541301
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Hyperspherical harmonics for triatomic systems as functions of row-orthonormal hyperspherical coordinates, (also called democratic hyperspherical harmonics) are obtained explicitly in terms of Jacobi polynomials and trigonometeric functions. These harmonics 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. The approach used for their derivation is new and should be applicable to systems of more than three atoms.
|Additional Information:||© 2009 American Chemical Society. Publication Date (Web): December 23, 2009. The present work was strongly influenced by the pioneering research of Vincenzo Aquilanti on hyperspherical coordinates, hyperspherical harmonics, and their use in reactive scattering.|
|Official Citation:||Analytical Derivation of Row-Orthonormal Hyperspherical Harmonics for Triatomic Systems. Desheng Wang, Aron Kuppermann The Journal of Physical Chemistry A 2009 113 (52), 15384-15410|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Tony Diaz|
|Deposited On:||29 Jan 2010 17:11|
|Last Modified:||26 Dec 2012 11:44|
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