Evaluation of multicenter electronic attraction, electric field and electric field gradient integrals with screened and nonscreened Coulomb potentials over integer and noninteger n slater orbitals

Guseinov I., Mamedov B.

JOURNAL OF MATHEMATICAL CHEMISTRY, vol.36, no.2, pp.113-121, 2004 (SCI-Expanded) identifier identifier


By the use of complete orthonormal sets of psi(alpha)-exponential-type orbitals, where (alpha = 1, 0,- 1,- 2,...) the multicenter electronic attraction ( EA), electric field (EF) and electric field gradient (EFG) integrals of nonscreened and Yukawa-like screened Coulomb potentials are expressed through the two-center overlap integrals with the same screening constants and the auxiliary functions (Q) over bar (q)(-NN) introduced in our previous paper ( I. I. Guseinov, J. Phys. B, 3 ( 1970) 1399). The recurrence relations for auxiliary functions are useful for the calculation of multicenter EA, EF and EFG integrals for arbitrary integer and noninteger values of principal quantum numbers, screening constants, and location of slater-type orbitals. The convergence of the series is tested by calculating concrete cases.