Analytical Derivation of Row-Orthonormal Hyperspherical Harmonics for Triatomic Systems

Autor:	Desheng Wang, Aron Kuppermann
Rok vydání:	2009
Předmět:	Surface (mathematics) Chemistry Triatomic molecule Space (mathematics) symbols.namesake Classical mechanics Harmonics Physics::Atomic and Molecular Clusters symbols Jacobi polynomials Orthonormal basis Physical and Theoretical Chemistry Differential (mathematics) Basis set
Zdroj:	The Journal of Physical Chemistry A. 113:15384-15410
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp906473n
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b90476e572b955b0dbb713d4849caf63 https://doi.org/10.1021/jp906473n Zobrazit plný text záznamu