کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375960 | 1504309 | 2008 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The effect of protonation on the photodissociation processes in formamide - An ab initio surface hopping dynamics study
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Photodeactivation processes of protonated formamide were investigated using the multireference configuration interaction calculations with singles and doubles (MR-CISD) method while dynamics were simulated by employing the mixed quantum-classical direct trajectory method with surface hopping based on multi-configurational self-consistent wave functions. The dynamics calculations from the first excited singlet state in O-protonated formamide resembled those found for the second valence excited state of the parent molecule. Two deactivation processes were found: the C-N (major) and C-O (minor) dissociations with very short lifetimes (33Â fs). Similarly, the major process for photodecomposition in the first excited state of N-protonated formamide resembles that for the parent formamide, and involves C-N dissociation with a lifetime around 390Â fs. However, 55% of trajectories remained undissociated and undeactivated until 1000Â fs, indicating the existence of other deactivation processes on a longer time scale.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 308-318
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 308-318
نویسندگان
Ivana Antol, Mario Vazdar, Mario Barbatti, Mirjana Eckert-MaksiÄ,