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Exact formulas for overlap integrals of Slater-type orbitals with equal screening constants

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
296 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Exact formulas for 147 overlap integrals between Slater‐type orbitals with equal screening constants are presented in the most simplified form. This represents all combinations of orbitals with quantum numbers: 1 ≀ N ≀ 5, 0 ≀ L ≀ 3, and M ≀ L. The formulas are automatically generated by computer using the β€œC‐matrix” single‐center expansion method. There are no limitations to the applicability of this method to orbitals of higher quantum numbers.

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A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions Às coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and

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Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

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The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu