کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591370 | 1507019 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Algorithm for the storage of Clebsch-Gordan and Gaunt coefficients with the same selection rule and its application to multicenter integrals
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Common algorithm is presented for the generation and storage of all unique, non-zero Clebsch-Gordan and Gaunt coefficients for which the sum of the three angular momentum quantum numbers is a non-negative even integer. This algorithm is especially useful for the fast computation of arbitrary multicenter integrals over Slater type orbitals (STOs) appearing in the Hartree-Fock-Roothaan and Hylleraas approaches. The storage algorithm obtained for the Clebsch-Gordan and Gaunt coefficients is utilized, as for examples, in the computation of two-electron multicenter integrals occurring in the Hartree-Fock-Roothaan equations of a molecule.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 177-181
Journal: Journal of Molecular Structure: THEOCHEM - Volume 715, Issues 1â3, 28 February 2005, Pages 177-181
نویسندگان
I.I. Guseinov, B.A. Mamedov,