Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

doi:10.1088/1674-1056/19/4/043101

Abstract Using the unsymmetrical one-range addition theorems introduced by one of the authors with the help of complete orthonormal sets of $\varPsi ^\alpha $-exponential type orbitals ($\alpha = 1,0, - 1, - 2,...)$, this paper presents the sets of series expansion relations for multicentre nuclear attraction integrals over Slater-type orbitals arising in Hartree--Fock--Roothaan equations for molecules. The final results are expressed through multicentre charge density expansion coefficients and basic integrals. The convergence of the series is tested by calculating concrete cases for arbitrary values of parameters of orbitals.

Keywords: Slater-type orbitals nuclear attraction integrals Hartree--Fock--Roothaan equations unsymmetrical one-range addition theorems

Received: 25 May 2009
Revised: 27 July 2009
Accepted manuscript online:

PACS:

31.15.xr

(Self-consistent-field methods)

Cite this article:

Israfil I. Guseinov, N. Seckin Gorgun, and Nimet Zaim Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems 2010 Chin. Phys. B 19 043101

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Calculation of multicentre nuclear attraction integrals over Slater-type orbitals using unsymmetrical one-range addition theorems

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