Gegenbauer polynomials in a theoretical study of the vibrational structure of the Ca+–H2 system

Abstract

This work presents an application of Gegenbauer polynomials in vibrational calculations. We illustrated that by example calculations of vibrational structure of the Ca+–H2 exciplex, in the state correlated with 3D calcium ion state. For this case Gegenbauer polynomials are used for formation of a basis set for a bending mode. We showed that this basis set leads to a faster convergence of results than a basis set formed from Legendre polynomials. Additionally we compared vibrational structure obtained in this manner with results of discrete variable representation-distributed Gaussian basis (DVR–DGB) method.