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  1. 1 Acta Physica Polonica A

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  1. 1 2011

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  1. 1 Mamedov B.

  2. 1 Çopuroğlu E.

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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

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Mamedov B., Çopuroğlu E.
Acta Physica Polonica A
|
2011
|
vol. 119
|
issue 3
332-335
EN
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.
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