ISSN:
1432-2234
Keywords:
Multiplet energies
;
Calculation by the Hartree-Fock-Slater method
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00551551
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