Calculation of electric multipole moment integrals using translation formulas for Slater-type orbitals
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Tarih
2000
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Huazhong Univ Sci Tech Press
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using translation formulas for Slater-type orbitals the infinite series through the overlap integrals are derived for the electric multipole moment integrals. By the use of the derived expressions the electric multipole moment integrals, and therefore, the electric properties of molecules can be evaluated most efficiently and accurately. The convergence of the series is tested by calculating concrete cases. An accuracy of 10(-5) for the computer results is obtained for 1 less than or equal to v less than or equal to 5, and for the arbitrary values of internuclear distances and screening constants of atomic orbitals.
Açıklama
Anahtar Kelimeler
multipole moments, Slater-type orbitals, overlap integrals
Kaynak
Communications in Theoretical Physics
WoS Q Değeri
Q4
Scopus Q Değeri
Q1
Cilt
33
Sayı
1











