کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5384716 1505010 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Performances of recently-proposed functionals for describing disulfide radical anions and similar systems
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Performances of recently-proposed functionals for describing disulfide radical anions and similar systems
چکیده انگلیسی
► Both inter-sulfur equilibrium distance and adiabatic electron affinity are chosen as target quantity to asses modern functionals performance on a known pitfall case for DFT. ► The performance of long-range functionals in describing 2S-3e systems is established and duly traced back. ► The critical role of the correlation functional is underlined and a tentative comparison of the most common ones (LYP, PBE, P86) is made. ► This result is generalized to other three-electron two-center linkages (dihalogens radical anions with a CCSD(T) optimization).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 501, Issues 4–6, 7 January 2011, Pages 245-251
نویسندگان
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