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

• Authors: B. Mamedov , E. Çopuroğlu
• Languages of publication: EN

Abstracts

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.

Keywords

EN

31.15.-p; 31.15.ae

Discipline

• 31.15.ae: Electronic structure and bonding characteristics
• 31.15.-p: Calculations and mathematical techniques in atomic and molecular physics(see also 02.70.-c Computational techniques, in mathematical methods in physics)

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 119
• Issue: 3
• Pages: 332-335

Dates

published

2011-03

received

2010-05-04

(unknown)

2010-06-24

Contributors

author

B. Mamedov

• Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey

author

E. Çopuroğlu

• Department of Physics, Faculty of Arts and Sciences, Gaziosmanpaşa University, Tokat, Turkey

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Identifiers

DOI

10.12693/APhysPolA.119.332