Rotation-Vibrational States of H_3~+ using Hyperspherical Coordinates and Harmonics

摘要

A new method for calculating rotation-vibrational states of triatomic molecules is presented. It is based on an expansion of the wavefunction in terms of hyperspherical harmonics, which cover five coordinates, and numerical integration of the resulting set of differential equations in the remaining coordinate, the hyperradius ρ. The method is applied to H_3~+. Here we compare the results for two electronic surfaces, the Meyer-Botschwina-Burton surface and the new surface by Kutzelnigg and coworkers.