Evaluation of Molecular Electric Multipole Moments Using Slater-Type Orbitals
Yükleniyor...
Dosyalar
Tarih
1998
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER SCIENCE BV
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
A general formula in terms of overlap integrals has been established for the 2(nu)-pole electric moments of a molecule by the Hartree-Fock-Roothaan method involving the use of real or complex Slater-type orbitals (STOs). Using this formula we have calculated the monopole, dipole, quadrupole, and octupole moments of the ground states for a series of diatomic molecules. By the use of the derived expressions the electric multipole moment integrals, therefore, the electric properties of molecules can be evaluated most efficiently and accurately.
Açıklama
Anahtar Kelimeler
overlap integrals, slater-type orbitals, multipole moments
Kaynak
Journal of Molecular Structure-Theochem
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
453
Sayı
01.03.2020
Künye
Guseinov, I. I., Akın, E., Rzaeva, A. M., (1998). Evaluation of Molecular Electric Multipole Moments Using Slater-Type Orbitals. Journal of Molecular Structure-Theochem, 453, 163-167. doi: 10.1016/S0166-1280(98)00197-3
