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 a1g 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.