کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375762 1504303 2009 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical investigations of the cyanogen anion
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical investigations of the cyanogen anion
چکیده انگلیسی
Large ab initio calculations are performed on neutral cyanogen (C2N2) and its negatively charged ion (C2N2-). Four stable isomers are found on the lowest doublet potential energy surface of the anion: trans NCCN−X∼ 2Bu, trans CNCN−X∼ 2A′, trans CNNC−X∼ 2Bu and trans NNCC−X∼ 2A′. A set of spectroscopic data is derived for them at the RCCSD(T)/aug cc-pVTZ level of theory. The vertical and the adiabatic electron affinities are also deduced. High level ab initio calculations show that no metastable electronically excited states may exist either in the doublet or in the quartet states manifolds of C2N2- species.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 355, Issues 2–3, 27 January 2009, Pages 164-168
نویسندگان
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