Calculation of nuclear-attraction and modified overlap integrals using Gegenbauer coefficients

Öztekin E., Özcan S., Orbay M., Yavuz M.

International Journal of Quantum Chemistry, cilt.90, sa.1, ss.136-143, 2002 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 90 Sayı: 1
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1002/qua.983
  • Dergi Adı: International Journal of Quantum Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.136-143
  • Anahtar Kelimeler: Modified overlap integrals, Nuclear-attraction integrals, Overlap integrals, Slater type orbitals
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Gegenbauer coefficients and basic overlapping integrals were used to calculate the modified overlap and nuclear-attraction integrals over Slater-type orbitals (STO) for extremely large quantum numbers. The results were found to be accurate for the principle quantum numbers of Slater functions. The accuracy of the results were also established for arbitary values of internuclear distances and screening constants of atomic orbitals.