XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Evaluation of multicenter integrals of Slater type orbitals and Coulomb-Yukawa like electric field gradient potentials using their one-range addition theorems
Nursen SECKIN GORGUN
Faculty of Science, Department of physics, Trakya university, Edirne, Turkey
Using one-range addition theorems established in Ref.[1] for Slater type orbitals and Coulomb-Yukawa like interaction potentials with the help of complete orthonormal sets of ψ^α-exponential type orbitals (α=1,0,-1,-2,) [2], the calculations are performed for multicenter electric field gradient integrals. The results of computations show good rate of convergence and numerical stability. The convergences of the series is tested by calculating multicenter electric field gradient integrals for the arbitrary values of parameters of potentials and location of orbitals.


[1] I. I. Guseinov, Bull. Chem. Soc. Jpn., 78 (2005) 611
[2] I. I. Guseinov, Int. J. Quantum Chem. ,90 (2002) 114


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