Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Improved Double-Zeta Description for the Atoms Li through Xe
Toshikatsu KogaYousuke SekiAjit J. Thakkar
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1993 Volume 66 Issue 11 Pages 3135-3141

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Abstract

The conventional double-zeta (DZ) approximation uses two Slater-type functions χnlm’s with different exponents for the description of each occupied atomic orbital φnlm, where the two principal quantum numbers n’s are assumed to be the same. We show that the removal of this implicit restriction improves the DZ functions nontrivially for the ground-state atoms Li through Xe. The largest improvement 0.0267 a.u. in the atomic energy is found for Pd. The valence orbital energies are generally improved, particularly for the 4d-orbital of the fourth-row atoms. It is also found that the conventional DZ functions given in the literature can be further improved by reoptimization of the exponents.

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© 1993 The Chemical Society of Japan
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