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http://dx.doi.org/10.5012/bkcs.2009.30.7.1539

Evaluation of Multicenter Multielectron Integrals Using One-range Addition Theorems in Terms of STOs for STOs and Coulomb-Yukawa Like Correlated Interaction Potentials with Integer and Noninteger Indices  

Guseinov, I. I. (Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University)
Publication Information
Bulletin of the Korean Chemical Society / v.30, no.7, 2009 , pp. 1539-1542 More about this Journal
Abstract
Using one-range addition theorems for Slater type orbitals (STOs) and Coulomb-Yukawa like correlated interaction potentials (CIPs) introduced by the author, the series expansion formulae are derived for the multicenter multielectron integrals. The expansion coefficients occurring in these relations are presented through the overlap integrals of two STOs. The convergence of series expansion relations is tested by calculating concrete cases. The accuracy of the results is quite high for quantum number, screening constants and location of orbitals. The final results are especially useful in the calculation of multielectron properties for atoms and molecules when Hartree-Fock-Roothaan (HFR) and explicitly correlated methods are employed.
Keywords
One-range addition theorems; Slater type orbitals; Coulomb-Yukawa like correlated interaction potentials; Multicenter multielectron integrals;
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