کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375544 | 1504307 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Approximate switching algorithms for trajectory surface hopping
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Three approximate switching algorithms for trajectory surface hopping calculations are presented using simple models to describe the dependence of the hopping probability on the nonadiabatic coupling strength. The switching algorithms are applied to the calculation of the electronic deexcitation in ethylene, methaniminium ion and trans-azobenzene. Compared with the results from the standard fewest switching algorithm (FSA), the simplest approximation based on a local diabatic representation shows some qualitative failures and overestimates the decay times severely. The other two approximate switching algorithms incorporate stochastic features and reproduce the FSA results well, with a deviation of typically 20-30% in the computed decay times. They offer a simple and efficient description of the nonadiabatic dynamics of the investigated systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 351, Issues 1â3, 3 July 2008, Pages 111-116
Journal: Chemical Physics - Volume 351, Issues 1â3, 3 July 2008, Pages 111-116
نویسندگان
E. Fabiano, G. Groenhof, W. Thiel,