Symmetry-adapted discrete variable representations

Abstract

A general approach for the construction of symmetry-adapted discrete variable representations (SADVR) is described. The method is shown to give DVRs of Gaussian quadrature accuracy. The SADVR is explicitly constructed for the nuclear motion of three atom systems with D3h symmetry (e.g., H3 or H+3 ) in hyperspherical coordinates. It is shown that H3 surface functions at constant hyperspherical radius can be calculated very accurately and efficiently using SADVRs based on either D3h or C2v symmetry.