کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376221 | 1504314 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Low-lying electronic states of SF2 and its ions as studied by the MRCI technique
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The MRCI computational method was employed to study the low-lying electronic states of SF2, SF2+ and SF2-, which tend to exhibit the multireference character. The geometries of the X 1A1, 1 1A2, 1 1B1 and 2 1B1 states of SF2, the X 2B1, 1 2A1, 1 2A2, 1 2B2, 2 2A1 and 2 2B2 states of SF2+, and the X 2A1, 1 2A2, 1 2B2, 2 2B1, 2 2A2, 1 2Î u, 1 2Σg+, 1 2Î g, 1 2Îu, 1 2Σu+ and 1 2Σu- states of SF2- were obtained using the aug-cc-pVQZ basis set and the corresponding adiabatic excitations energies extrapolated to the complete basis set limit were calculated. The data describing excited states of SF2- were previously unavailable. These results are important for modeling the plasmochemical processes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 142-146
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 142-146
نویسندگان
JiÅà Czernek, OldÅich Živný,