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

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Atıf İçin Kopyala

Guseinov I., Aydin R., Bagci A.

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

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

Özet

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.