ISSN:
1432-2234
Keywords:
Even-tempered wave functions
;
Slater-type functions
;
Third- and fourth-row atoms
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Roothaan-Hartree-Fock wave functions composed of 12s8p6d, 12s10p6d, and 12s10p8d even-tempered (ET) Slater-type functions (STFs), respectively, are reported for the atoms K-Zn, Ga-Kr, and Rb-Xe in their ground state. Despite the limited variational freedom in the Et method, the resultant atomic energies are found to compare well with fully-optimized wave functions of similar sizes. In particular, the present ET results reproduce almost completely the fully-optimized Sekiya-Tatewaki energies with the same basis set size for the atoms K-Zn. All the present energies are also lower than the Clementi-Roetti ones with slightly smaller but fully-optimized basis sets. A generalized even-tempered scheme is suggested and shown to give good results for Xe.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113946
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