کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375870 | 1504311 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the Landau-Zener approach to nonadiabatic transitions for a vertical conical intersection
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A Landau-Zener approach for nonadiabatic transitions in a vertical double cone conical intersection (CI) system due to Alijah and Nikitin [A. Alijah, E.E. Nikitin, Mol. Phys. 96 (1999) 1399] is pursued in terms of a rate constant perspective. Comparison of model results with those of surface hopping trajectory calculations shows that an approximate rate description for the upper cone population decay gives a reasonable global account of the nonadiabatic dynamics, especially when averages over a distribution of initial conditions is considered. Some limited results are also presented for the more general case of a tilted CI, and it is shown that concepts useful for the vertical CI also prove useful for this more complex situation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 39-45
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 39-45
نویسندگان
João Pedro Malhado, James T. Hynes,