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On the calculation of multiplet energies by the hartree-fock-slater method (1977)

Ziegler, Tom ; Rauk, Arvi ; Baerends, Evert J.

Springer

Theoretical chemistry accounts 43 (1977), S. 261-271

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Details

ISSN: 1432-2234

Schlagwort(e): Multiplet energies ; Calculation by the Hartree-Fock-Slater method

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract It is shown that a consistent application of the p 1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy E s 1 of singlet excited states of closed shell molecules. Further, E s 1 is found to be in reasonable agreement with experiment for a number of molecules, contrary to the energy E s 2 obtained according to another method discussed in the literature. The calculation of other multiplet splittings than singlet-triplet in the Hartree-Fock-Slater method is also considered.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00551551

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