Quasi-relativistic MSXα calculations of a1g potential-energy curves for MoF6, WF6 and UF6

Abstract

First-order approximations to the true Xα potential-energy curves are reported for MoF₆, WF₆ and UF₆ in the a_1g vibrational sub-space; the calculations used optimised muffin tin radii and the non-muffin tin correction suggested by Connolly and Danese. Use of a quasi-relativistic molecular Hamiltonian gives significantly improved equilibrium bond lengths but has little effect upon the vibrational frequencies.