The MTXαR method. The determination and use of "molecular" α values in molecular multiple scattering Xα calculations

A semiempirical approach is used to fix the α value for use in the extraatomic regions in multiple‐scattering (MSXα) calculations which retain the muffin‐tin treatment of the potential. Such a “molecular” α value for an atom is determined by requiring the corresponding homonuclear diatomic molecule to have its minimum at the experimentally determined equilibrium separation; hence they are called αR. Molecular αR values are determined for the ground state Li2 and F2 molecules and are tested in a calculation of the ground state LiF potential curve. We find a binding energy at the calculated equilibrium separation to be within 1% of the experimental value. The LiF curve based entirely on the ordinary atomic α values is substantially inferior. The present MTXαR approach appears to be competitive with others which are intended to improve the muffin‐tin version of MSXα calculations.