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, cilt.106, sa.4, ss.264-270, 2001 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 106 Sayı: 4
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1007/s002140100275
  • Dergi Adı: Theoretical Chemistry Accounts
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.264-270
  • Anahtar Kelimeler: Gegenbauer coefficients, Recursion relations, The radial parts of overlap integrals with the same screening parameters
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

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.