Analytical evaluation of two-centre Coulomb, hybrid and one-electron integrals for Slater-type orbitals

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, , Citation I I Guseinov 1970 J. Phys. B: Atom. Mol. Phys. 3 1399 DOI 10.1088/0022-3700/3/11/001

0022-3700/3/11/1399

Abstract

A general formula has been established for the expansion of the product of two normalized associated Legendre polynomials centred on the nuclei a and b. This formula has been utilized for the calculation of two-centre integrals with Slater-type orbitals. For the two-centre Coulomb, hybrid and one-electron integrals (overlap integrals and nuclear attraction integrals) with an arbitrary combination of quantum numbers, analytical formulae have been obtained in a closed form; new auxiliary functions have been introduced, determined by polynomials according to the parameters of Slater atomic orbitals, by means of which all these integrals are expressed in the form of a linear combination. Useful recurrence relations have also been established for these auxiliary functions.

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