کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375965 | 1504309 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Two- and three-state conical intersections in the uracil 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 excited states of the uracil radical cation have been studied theoretically using multireference configuration interaction and quasidegenerate perturbation theory methods. The ground state is an 2Aâ³ state and three electronically excited states have been calculated with adiabatic energies 1.00Â eV (D1(2Aâ²)), 1.79Â eV (D2(2Aâ³)), and 2.31Â eV (D3(2Aâ²)). Two-state conical intersections between the ground state D0 and the first excited state D1 have been located 0.45Â eV above the ground state minimum. Furthermore, three-state conical intersections between the states D0, D1 and D2 have been located 0.95Â eV above the D0 minimum. These conical intersections may play an important role in photoionization processes in uracil.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 356-362
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 356-362
نویسندگان
Spiridoula Matsika,