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Calculation of multicenter electronic attraction,electric field and electric field gradient integrals of Coulomb potential over integer and noninteger n Slater orbitals
Authors:I.?I.?Guseinov  mailto:iguseinov@cheerful.com"   title="  iguseinov@cheerful.com"   itemprop="  email"   data-track="  click"   data-track-action="  Email author"   data-track-label="  "  >Email author,B.?A.?Mamedov
Affiliation:(1) Department of Physics, Faculty of Arts and Sciences, Onsekiz Mart University, Çanakkale, Turkey;(2) Department of Physics, Faculty of Arts and Sciences, Gaziosmanpa"scedil"a University, Tokat, Turkey
Abstract:
With the help of complete orthonormal sets of PSgr agr- ETOs, where agr = 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.
Keywords:electronic attraction integrals  electric field integrals  electric field gradient integrals  noninteger principal quantum numbers
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