کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374348 1504261 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfaces
چکیده انگلیسی
The twisting potential energy surfaces (PESs) of C2H4 are calculated using various CC methods with the cc-pVDZ basis set. The PES of CCSD(T)-h is smooth at torsional angles around 90° and is very close to that of CCSDT.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 401, 5 June 2012, Pages 113-118
نویسندگان
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