Highly excited rovibrational states using a discrete variable representation: The H+3 molecular ion

Abstract

A formulation of the rovibrational problem in Jacobi coordinates is presented which employs a discrete variable representation for the angular internal coordinate. Rotational excitation is implemented via a two-step procedure and symmetry (for AB2 systems) included using a computationally efficient method. Energies for the lowest 180 vibrational states of H+3 are presented and their wavefunctions analyzed graphically. J=1←0 excitation energies are presented for the lowest 41 vibrational states. The significance of the regular states in the high-energy regime of H+3 is discussed.