COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS-Reference-Cited by-同舟云学术

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

Published:2002-07 Issue:01 Volume:01 Page:17-24
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

GUSEINOV I. I.¹,MAMEDOV B. A.²

Affiliation:

1. Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey

2. Department of Physics, Faculty of Arts and Sciences, Gaziosmanpasa University, Tokat, Turkey

Abstract

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633602000130

Reference26 articles.

1. On the eigenfunctions of many-particle systems in quantum mechanics

2. AccurateLCAO ground state calculations of HeH2+ using slater-type orbitals

3. Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

4. Calculation of many-centre two-electron molecular integrals with STO

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