Analytical Derivation of Row-Orthonormal Hyperspherical Harmonics for Triatomic Systems

作者：Wang Desheng; Kuppermann Aron^*

来源：Journal of Physical Chemistry A, 2009, 113(52): 15384-15410.

DOI：10.1021/jp906473n

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.

• 出版日期2009-12-31