On the evaluation of two-center overlap integrals over integer and noninteger n-Slater-type orbitals

Özdoǧan T., Orbay M., Gümüş S.

Communications in Theoretical Physics, cilt.37, sa.6, ss.711-714, 2002 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 37 Sayı: 6
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1088/0253-6102/37/6/711
  • Dergi Adı: Communications in Theoretical Physics
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.711-714
  • Anahtar Kelimeler: Noninteger principal quantum numbers, Overlap integrals, Rotation coefficients, Slater-type orbitals
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In this study, two-center overlap integrals over Slater-type orbitals (STOs) with integer and noninteger principal quantum numbers in unaligned coordinate systems have been calculated using formulas for overlap integrals in aligned coordinate systems obtained by the author's previous work (T. Özdoǧan and M. Orbay, Int. J. Quant. Chem. 87 (2002) 15). The obtained results for integer case have been found to be in excellent agreement with the prior literature. On the other hand, to the best of authors knowledge, because of the scarcity of the literatures on the use of noninteger n-STOs in unaligned coordinate systems, the results for noninteger case have been tested with the limit of integer case, and good agreement has been obtained too.