scholarly journals Calculation of three-center nuclear attraction integral over Slater type orbitals in molecular coordinate system using Löwdin α-radial function and Guseinov’s two-center charge density expansion formulae

2009 ◽  
Vol 47 (1) ◽  
pp. 354-354
Author(s):  
B. A. Mamedov ◽  
E. Çopuroğlu
Keyword(s):  
Charge Density ◽  
Coordinate System ◽  
Radial Function ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Expansion Formulae ◽  
Nuclear Attraction Integral ◽  
Molecular Coordinate System ◽  
Density Expansion ◽  
Nuclear Attraction

Calculating overlap intergals with slater-type orbitals in the molecular coordinate system

1988 ◽  
Vol 28 (5) ◽  
pp. 765-766
Author(s):  
I. I. Guseinov ◽  
�. M. Imamov ◽  
F. G. Pashaev ◽  
E. Kh. Ismailov
Keyword(s):  
Coordinate System ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Molecular Coordinate System

EVALUATION OF ONE- AND TWO-ELECTRON MULTICENTER INTEGRALS OF YUKAWA-LIKE SCREENED CENTRAL AND NONCENTRAL INTERACTION POTENTIALS OVER SLATER ORBITALS USING ADDITION THEOREMS

2005 ◽  
Vol 16 (06) ◽  
pp. 837-842 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Numerical Stability ◽  
Slater Type Orbitals ◽  
Overlap Integrals ◽  
Slater Type ◽  
Interaction Potentials ◽  
Multicenter Integrals ◽  
Expansion Formulae ◽  
Slater Orbitals ◽  
Exponential Type Orbitals ◽  
The One

By the use of complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETOs, where α =1, 0, -1, -2, …), the series expansion formulae are established for the one- and two-electron multicenter integrals of arbitrary Yukawa-like screened central and noncentral interaction potentials (YSCPs and YSNCPs) in terms of two- and three-center overlap integrals of three Slater type orbitals (STOs). The convergence of the series is tested by the concrete cases of parameters. The formulae given in this study for the evaluation of one- and two-electron multicenter integrals of YSCPs and YSNCPs show good rate of convergence and numerical stability.

COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS

2002 ◽  
Vol 01 (01) ◽  
pp. 17-24 ◽  
Author(s):  
I. I. GUSEINOV ◽  
B. A. MAMEDOV
Keyword(s):  
Series Expansion ◽  
Slater Type Orbitals ◽  
Slater Type ◽  
Auxiliary Functions ◽  
Quantum Numbers ◽  
Slater Orbitals ◽  
Nuclear Attraction

A unified treatment of multicenter nuclear-attraction integrals with integer n and noninteger n* Slater-type orbitals (ISTOs and NISTOs) is described. Using different sets of series expansion formulas for NISTOs and their two-center distributions in terms of ISTOs at a displaced center obtained by one of the authors, the three-center nuclear-attraction integrals over NISTOs are expressed through the products of overlap and two-center nuclear-attraction integrals. The two-center overlap and nuclear-attraction integrals are calculated by the use of well-known auxiliary functions Aσ and Bk. Accuracy of the computer results is quite high for quantum numbers, screening constants, and location of orbitals.

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