Calculation of molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals and basic one-center Coulomb integrals


Guseinov I., Mamedov B., Rzaeva A.

JOURNAL OF MOLECULAR MODELING, cilt.8, ss.145-149, 2002 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 8 Konu: 4
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1007/s00894-002-0079-8
  • Dergi Adı: JOURNAL OF MOLECULAR MODELING
  • Sayfa Sayıları: ss.145-149

Özet

The recurrence relations are established for the basic one-center Coulomb integrals over Slater-type orbitals (STOs). These formulae and the recurrence relations for basic overlap integrals are utilized for the calculation of multicenter electron-repulsion integrals. The calculations of multicenter electron-repulsion integrals are performed by the use of translation formulae for STOs obtained from the Lambda and Coulomb Sturmian exponential-type functions (ETFs). It is shown that these integrals show a faster convergence rate in the case of Coulomb Sturmian ETFs. The accuracy of the results is quite high for the quantum numbers of STOs and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.