Multiple scattering calculation of the electronic structure of H2+

Internuclear equilibrium distance R sub(e), dissociation energy D sub(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 sub(e), D sub(e) and k. An empirical modification in the standard muffin-tin potential is proposed that leads to calculated values of R sub(e), D sub(e) and k in agreement with experiment within 5%. (author)