Formulas and numerical table for the radial part of overlap integrals withthe same screening parameters of Slater-type orbitals

Citation
E. Oztekin et al., Formulas and numerical table for the radial part of overlap integrals withthe same screening parameters of Slater-type orbitals, THEOR CH AC, 106(4), 2001, pp. 264-270
Citations number
68
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
106
Issue
4
Year of publication
2001
Pages
264 - 270
Database
ISI
SICI code
1432-881X(200109)106:4<264:FANTFT>2.0.ZU;2-G
Abstract
The numerical properties of the radial part of overlap integrals with the s ame screening parameters in the form of polynomials in p = xiR over Slater- type orbitals have been studied and obtained by using three different metho ds. For that purpose, the characteristics of auxiliary functions were used first, then Fourier transform convolution theorem, and recurrence relations for the basic coefficients of A(nl lambda ,n'l'lambda)(s) were used. The c alculations of the radial part of overlap integrals with the same screening parameters were made in the range 1 less than or equal to n less than or e qual to 75, 1 less than or equal to n' less than or equal to 75, and 10(-6) less than or equal to p.