Abstract
We have proposed a new approach to evaluate self-friction (SF) three-center nuclear attraction integrals over integer and noninteger Slater type orbitals (STOs) by using Guseinov one-range addition theorem in standard convention. A complete orthonormal set of Guseinov ψα exponential type orbitals (ψα-ETOs, α=2,1,0,-1,-2,…) has been used to obtain the analytical expressions. The overlap integrals with noninteger quantum numbers occurring in SF three-center nuclear attraction integrals have been evaluated using Qnsq auxiliary functions. The accuracy of obtained formulas is satisfactory for arbitrary integer and noninteger principal quantum numbers.
Highlights
It is well known that Roothaan open-shell Hartree-Fock theory (HFR) and its extensions are not, in general, applicable to any state of a single configuration, which has any symmetry of open shells [1,2,3,4,5,6,7,8,9,10]
The aim of this paper is to provide the general analytical expressions of SF three-center nuclear attraction integrals over integer Slater type orbitals (ISTOs) and noninteger Slater type orbitals (NISTOs)
We have presented a new analytical method for the calculation of self-friction three-center nuclear attraction integrals over Slater type orbitals (STOs) and NISTOs with the help of Guseinov one-range addition theorems
Summary
It is well known that Roothaan open-shell Hartree-Fock theory (HFR) and its extensions are not, in general, applicable to any state of a single configuration, which has any symmetry of open shells [1,2,3,4,5,6,7,8,9,10]. For the evaluation of multicenter molecular integrals of integer Slater type orbitals (ISTOs) and noninteger Slater type orbitals (NISTOs) appearing in the CHFR approximation, Guseinov derived one-range addition theorems by the use of complete orthonormal sets of Guseinov ψ(α)-ETOs [24]. In this case the analytical formulas for the evaluation of multicenter molecular integrals are directly depending on the SF quantum number. The convergence, accuracy, and CPU time have been tested by our previous studies
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