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, ss.702-708, 2009 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 45 Konu: 3
  • Basım Tarihi: 2009
  • Doi Numarası: 10.1007/s10910-008-9352-0
  • Dergi Adı: JOURNAL OF MATHEMATICAL CHEMISTRY
  • Sayfa Sayıları: ss.702-708

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.