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

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

Künye