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

Künye