Application of complete orthonormal sets of psi(alpha)-exponential-type orbitals to accurate ground and excited states calculations of one-electron diatomic molecules using single-zeta approximation

Guseinov I., Aydin R., Bagci A.

CHINESE PHYSICS LETTERS, cilt.25, sa.8, ss.2841-2844, 2008 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 25 Konu: 8
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1088/0256-307x/25/8/030
  • Sayfa Sayıları: ss.2841-2844


The applicability of the complete orthonormal sets of psi(alpha)- exponential- type orbitals introduced by one of the authors to the study of electronic structure of one electron diatomic molecules is demonstrated using single- zeta approximation. As an example of application, the calculations have been performed for s, p and d states of one electron homo- and hetero- nuclear diatomic molecules H-2(+) and HeH2+, respectively. The calculation results are presented. The values for these molecules obtained in eight- digit accuracy are close to the results of solution presented in literature.