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

Öztekin E., Yavuz M., Atalay Ş.

Theoretical Chemistry Accounts, vol.106, no.4, pp.264-270, 2001 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 106 Issue: 4
  • Publication Date: 2001
  • Doi Number: 10.1007/s002140100275
  • Journal Name: Theoretical Chemistry Accounts
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.264-270
  • Keywords: Gegenbauer coefficients, Recursion relations, The radial parts of overlap integrals with the same screening parameters
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The numerical properties of the radial part of overlap integrals with the same screening parameters in the form of polynomials in p = ζR over Slater-type orbitals have been studied and obtained by using three different methods. For that purpose, the characteristics of auxiliary functions were used first, then Fourier transform convolution theorem, and recurrence relations for the basic coefficients of Asnlλ,n′l′λ were used. The calculations of the radial part of overlap integrals with the same screening parameters were made in the range 1 ≤ n ≤ 75, 1 ≤ n′ ≤ 75, and 10-6 ≤ p.