Use of unsymmetrical one-range addition theorems of Slater type orbitals in molecular electronic structure determination

Guseinov I. I., Mamedov B. A., Andic Z., Cicek S.

JOURNAL OF MATHEMATICAL CHEMISTRY, cilt.45, sa.3, ss.702-708, 2009 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 45 Sayı: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s10910-008-9352-0
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.702-708
  • Çanakkale Onsekiz Mart Üniversitesi Adresli: Evet

Özet

In this work, the applicability of the unsymmetrical one-range addition theorems obtained from the use of complete orthonormal sets of I(alpha)-exponential type orbitals (I(alpha)-ETOs, where alpha = 1, 0, - 1, - 2, ...) to the study of electronic structure of molecules is demonstrated using minimal basis sets of Slater type orbitals (STOs). As an example of application of unsymmetrical one-range addition expansion method to evaluate the multicenter electronic integrals, the calculation has been performed for the ground state of BH (3) molecule. The results of computer calculations for the orbital and total energies, and linear combination coefficients of symmetrized molecular orbitals are presented.