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

Künye