An application of correlation energy density functionals to atoms and molecules
نویسندگان
چکیده
Four density funct ionals including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)--are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with "empirical" values which were reevaluated for this purpose. An improvement over Har t ree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.
منابع مشابه
Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr
Two recently published density functionals (A.D. Becke, J. Chem. Phys. 88 (1988) 1053 and C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 ( 1988) 785 ) arc used to calculate the correlation energies of first-row atoms, ions and molecules. The correlation contributions to ionization energies, electron aftinities and dissociation energies thus obtamed are ofcomparable quality to those of other den...
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