کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394606 1505634 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio calculation on the low-lying excited states of BCl radical
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio calculation on the low-lying excited states of BCl radical
چکیده انگلیسی
► This is the first time that the MRCI + Q method has been used and SOC effect has been evaluated for BCl. ► The quintuplet electronic states of BCl radical are reported in our work for the first time. ► Spectroscopic constants for the 3Π(III), 5Π(I), 3Σ−(II) and 3Π(IV) are firstly reported. ► Complete potential energy curves of 22 Λ-S electronic states and 6 Ω states are depicted. ► The dissociation energies of the calculated electronic states are predicted in our work..
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 991, 1 July 2012, Pages 82-87
نویسندگان
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