Application of complete orthonormal sets of ??-exponential-type orbitals to accurate ground and excited states calculations of one-electron diatomic molecules using single-zeta approximation
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Tarih
2008
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
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.
Açıklama
Anahtar Kelimeler
Slater-Type Orbitals, Overlap Integrals, Wave-Functions, Computation
Kaynak
Chinese Physics Letters
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
25
Sayı
8
