Multiple Scattering Calculation of the Electronic Structure of H₂⁺

Abstract

Internuclear equilibrium distance R_e, dissociation energy D_e and stretching force constant k are obtained for the H₂⁺ molecule by the self-consistent statistical exchange multiple scattering method. It has been shown that the usual parametrization of the muffin-tin constant potential is not a suitable procedure for the simultaneous evaluation of R_e, D_e and k. An empirical modification in the standard muffin-tin potential is proposed that leads to calculated values of R_e, D_e and k in agreement with experiment within 5%.