Calculations of overlap integrals using recurrence-based algorithms

Öztekin E., Yavuz M., Atalay M.

Journal of Molecular Structure: THEOCHEM, cilt.544, sa.1-3, ss.69-77, 2001 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 544 Sayı: 1-3
  • Basım Tarihi: 2001
  • Doi Numarası: 10.1016/s0166-1280(01)00369-4
  • Dergi Adı: Journal of Molecular Structure: THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.69-77
  • Anahtar Kelimeler: Overlap integral, Recurrence relation, Slater-type orbitals
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The aim of this study is to present a new algorithm and analytical formulae for calculation of overlap integrals with the same screening parameters over Slater-type orbitals based on recurrence relations for the basic coefficient Gnlm,n′l′m′NLM. By using these integrals we have subsequently calculated overlap integrals for the values of principal quantum numbers up to 55 and for arbitrary values of parameters p and t. © 2001 Elsevier Science B.V.