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, vol.25, no.8, pp.2841-2844, 2008 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 25 Issue: 8
  • Publication Date: 2008
  • Doi Number: 10.1088/0256-307x/25/8/030
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2841-2844
  • Çanakkale Onsekiz Mart University Affiliated: Yes


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.