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Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

1973; Elsevier BV; Volume: 2; Issue: 1 Linguagem: Inglês

10.1016/0301-0104(73)80060-6

1873-4421

Evert Jan Baerends, P. Ros,

Free Radicals and Antioxidants

The effect of varying the scaling parameter a in the Xα exchange expression has been studied in a number of SCF LCAO MO Hartree—Fock—Slater calculations on the diatamic molecules CO, NO, N2, O2, LiF and the hydro- carbon C2H4. The calculated ionization potentials and charge distribution of these molecules are in excellent agree- ment with experiment for α = 0.70. From a comparison with results of the multiple scattering technique (MSXα), it appears that removing the muffin-tin approximations considerably improves the results of Hartree—Fock—Slater calculations.