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On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method

✍ Scribed by I. I. Guseinov; B. A. Mamedov

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 186 KB
Volume: 81
Category: Article
ISSN: 0020-7608
DOI: 10.1002/1097-461x(2001)81:2<117::aid-qua1>3.0.co;2-l

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✦ Synopsis

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 the same screening parameters of STOs and the basic multielectron two-center Coulomb or hybrid integrals with the same operator. In the special case of two-electron electron-repulsion operator appearing in the Hartree-Fock-Roothaan (HFR) equations for molecules the new auxiliary functions are introduced by means of which basic two-center Coulomb and hybrid integrals are expressed. Using recurrence relations for auxiliary functions the multicenter electron-repulsion integrals are calculated for extremely large quantum numbers.

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