Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals

[ X ]

Tarih

2000

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Springer-Verlag

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

By the use of translation formulas for the expansion of Slater-type orbitals (STOs) in terms of STOs at a new origin, three-center electric and magnetic multipole moment integrals are expressed in terms of two-center multipole moment integrals for the evaluation of which closed analytical formulas are used. The convergence of the series is tested by calculating concrete cases. Computer. results with an accuracy of 10(-7) are obtained for 2(v) pole electric and magnetic multipole moment integrals for 1 less than or equal to v less than or equal to 5 and for arbitrary values of screening constants of atomic orbitals and internuclear distances.

Açıklama

Anahtar Kelimeler

multipole moments, Slater-type orbitals, overlap integrals

Kaynak

Theoretical Chemistry Accounts

WoS Q Değeri

Q1

Scopus Q Değeri

Cilt

104

Sayı

5

Künye