No abstract

A simple process is proposed to solve the one-electron two-fixed-centre problem-shielded or not-when written as a pair of three-term recurrence relations, by use of a recent method from Killingbeck associated with Miller's algorithm. The method, which provides accurate eigenvalues and corresponding eigenfunctions, is also very efficient to obtain accurate values of their derivatives with respect to the internuclear distance. As an illustrative example, detailed calculations are presented for the well known X2 Sigma g+ state of H2+ at R=2 au.