Evaluation of multicenter nuclear attraction integrals by the use of translation formula for Slater type orbitals

Gumus S., Ozdogan T.

COMMUNICATIONS IN THEORETICAL PHYSICS, cilt.39, sa.6, ss.701-704, 2003 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 39 Sayı: 6
  • Basım Tarihi: 2003
  • Dergi Adı: COMMUNICATIONS IN THEORETICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.701-704
  • Anahtar Kelimeler: nuclear attraction integrals, overlap integrals, Slater type orbitals, MULTIELECTRON MOLECULAR INTEGRALS, CENTER EXPANSION METHOD, ONE-ELECTRON INTEGRALS, OVERLAP INTEGRALS, AUXILIARY FUNCTIONS, RECURRENCE RELATIONS, 2-CENTER INTEGRALS, COMPUTATION, STOS, INTEGER
  • Ondokuz Mayıs Üniversitesi Adresli: Hayır

Özet

By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integrals are represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formula presented here has been tested under wide changes in molecular parameters and good convergence has been obtained with the prior literature.