Calculation of magnetic multipole moment integrals using translation formulas for Slater-type orbitals
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Tarih
1999
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Indian Academy Sciences
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Using translation formulas for Slater type orbitals (STO's) the infinite series through the overlap integrals are derived for the magnetic multipole moment integrals. By the use of the derived expressions the magnetic multipole moment integrals, therefore, the magnetic 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 in the case 2(nu)-pole magnetic moment integrals for 1 less than or equal to nu 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
Pramana-Journal of Physics
WoS Q Değeri
Q4
Scopus Q Değeri
Q2
Cilt
53
Sayı
4











