Abstract
Using a simple, arbitrary, but fixed procedure for the choice of sphere sizes in the overlapping sphere version of the SCF-Xα-SW method, results for the ionization potentials of CO, N2, F2, and H2O are in considerably better agreement with experiment than those of the muffin-tin version. The agreement is as good as those of the SCF-Hartree-Fock, Discrete Variational-Xα, and LCAO-Xα methods. For the first time the overlapping sphere modification has been used to calculate binding curves and results in equilibrium bond lengths for CO, N2, and F2 all within 0·3 a 0 (0·16 A) of the experimental values, a dramatic improvement over the muffin-tin results. The variation of the calculated ionization potentials under a moderate change in the amount of sphere overlap is found to be rather small, being of the order of the differences between the DV-Xα and LCAO-Xα methods, both of which completely avoid the muffin-tin approximation.
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