Onehyphen;electron diatomics in momentum space. I. Implication of first iterated solutions for the ground state

摘要

For onehyphen;electron diatomic systems, an iterative solution of the momentumhyphen;space Schrouml;dinger equation is examined using the Fock transformation which enables us to expand the kernel of the integral equation by the fourhyphen;dimensional spherical harmonics. Starting from the united atom (UA) and simple LCAO approximations, first iterated solutions are derived and their properties are analyzed. The corresponding approximate energy eigenvalues are also obtained as a function of the internuclear distanceR. The result from the LCAO starting function is found to be reliable semiquantitatively: in the range of 0le;Rle;20, the maximum errors of the groundhyphen;state electronic energy are 4.7percnt; and 1.7percnt;, respectively, for the H+2and HeH2+systems, when compared with the exact values.