Use of Guseinov's One-Center Expansion Formulae and Löwdin α Radial Function in Calculation of Two-Center Overlap Integrals over Slater Type Orbitals with Noninteger Principal Quantum Numbers |
| B.A. Mamedov and E. Çopuroğlu
Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey |
| Received: May 4, 2010; in final form: June 24, 2010 |
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| An efficient calculation algorithm is presented for two-center overlap integrals over noninteger n* Slater type orbitals in molecular coordinate system based on the use of Guseinov's one-center expansion formulae and Löwdin α radial function. These integrals are expressed in terms of overlap integrals of integer n Slater type orbitals. The analytical formulae offer the advantage of direct and efficient calculation of the two-center overlap integrals over noninteger n* Slater type orbitals without the use of numerical methods. Several numerical results obtained are presented to demonstrate the improvements in convergence rates. |
| DOI: 10.12693/APhysPolA.119.332 PACS numbers: 31 15.-p, 31 15.ae |