کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9575278 1504347 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Use of auxiliary functions in calculation of multicenter electronic attraction, electric field and electric field gradient integrals of screened and nonscreened Coulomb potentials over noninteger n Slater orbitals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Use of auxiliary functions in calculation of multicenter electronic attraction, electric field and electric field gradient integrals of screened and nonscreened Coulomb potentials over noninteger n Slater orbitals
چکیده انگلیسی
By the use of complete orthonormal sets of Ψα - exponential type orbitals (Ψα - ETOs, α = 1,0,−1,−2,…) and auxiliary functions QNN′q introduced in our previous paper [I.I. Guseinov, J. Phys. B, 3 (1970) 1399] the multicenter electronic attraction, electric field and electric field gradient integrals of nonscreened and Yukawa-like screened Coulomb potentials over integer and noninteger n Slater type orbitals are evaluated. These integrals are expressed through the two-center overlap integrals with the same screening constants and the new central and noncentral potential functions depending upon the auxiliary functions QNN′q. The convergence of the series is tested by calculating concrete cases.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 312, Issues 1–3, 6 June 2005, Pages 223-226
نویسندگان
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