کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376789 | 1504330 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Multi-mode vibronic interactions in the five lowest electronic states of the fluorobenzene radical cation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The multi-mode vibronic interactions between the five lowest electronic states of the fluorobenzene radical cation are investigated theoretically, based on ab initio electronic structure data, and employing the linear vibronic coupling model. Low-energy conical intersections, and strong vibronic couplings are found to prevail within the set of Xâ¼-Aâ¼ and Bâ¼-Câ¼-Dâ¼ cationic states, while the interactions between these two sets of states are found to be rather weak (owing to high-energy conical intersections). The overall intensity distribution of the experimental photoelectron spectrum, as well as the line positions observed in the MATI spectrum, are well reproduced. The vibronic interactions in the Xâ¼-Aâ¼ states are found to be a replica of the multi-mode dynamical Jahn-Teller effect in the parent system, the Xâ¼2E1g ground state of the benzene radical cation. Ultrafast internal conversion processes within the electronic manifolds in question demonstrate the strength of the nonadiabatic coupling effects and complement the analogous findings for the electronic spectra. The implications for the fluorescence dynamics of the fluorobenzene radical cation are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 329, Issues 1â3, 26 October 2006, Pages 65-75
Journal: Chemical Physics - Volume 329, Issues 1â3, 26 October 2006, Pages 65-75
نویسندگان
Ioan Bâldea, Jan Franz, Péter G. Szalay, Horst Köppel,