论文信息 - Hybrid Thomas-Fermi-Dirac method for calculating atomic interaction energies. II. Results and comparison with experimental data

Hybrid Thomas-Fermi-Dirac method for calculating atomic interaction energies. II. Results and comparison with experimental data

For pt.I see ibid., vol.10, p.1855 (1977). In the previous paper, algebra was developed for calculating atomic interaction energies and derived properties by Thomas-Fermi-Dirac (TFD) methods, but using realistic self-consistent field (SCF) electron densities. The results of some calculations and comparison thereof with experimental values are reported in this paper. The main conclusion drawn is that TFD methods of calculating energy are reasonably accurate if realistic SCF electron densities are used. In all cases tested, the use of 2/3 of the Slater-Dirac exchange energy improves agreement with experiment.

P. Wedepohl

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