Calculation of multicenter electronic attraction, electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals
[ X ]
Tarih
2005
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
With the help of complete orthonormal sets of psi(alpha) - ETOs, where alpha = 1, 0,- 1,- 2,... a large number of series expansion formulas for the multicenter electronic attraction ( EA), electric field ( EF) and electric field gradient ( EFG) integrals of integer and noninteger n Slater type orbitals ( ISTOs and NISTOs) is established through the overlap integrals with the same screening constants and the new central and noncentral interaction potentials depending on the coordinates of the nuclei of a molecule are introduced. The convergence of the series is tested by calculating concrete cases for arbitrary quantum numbers, screening constants and location of ISTOs and NISTOs.
Açıklama
Anahtar Kelimeler
electronic attraction integrals, electric field integrals, electric field gradient integrals, noninteger principal quantum numbers
Kaynak
Journal of Mathematical Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
37
Sayı
4











