کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5364706 | 1388319 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effect of CCC bond bending vibration on the photodissociation of cyclobutane
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The effect of CCC bond bending on the photodissociation of cyclobutane to form two ethylene molecules was investigated by performing semiclassical electron-radiation-ion dynamics simulations and also by examining the potential energy surfaces of the electronic ground state and lowest excited states. These potential energy surfaces, calculated at the CASSCF/MRPT2 level with 6-31G* basis sets along a reaction path determined by the semiclassical dynamics simulations, show well-defined energy minima and maxima in the intermediate state region. It is found that in addition to rotation of the molecule around the central CC bond, CCC bond bending plays an important role in determining the features of the potential energy surfaces for the intermediate species.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 253, Issue 15, 30 May 2007, Pages 6400-6403
Journal: Applied Surface Science - Volume 253, Issue 15, 30 May 2007, Pages 6400-6403
نویسندگان
Yusheng Dou, Yibo Lei, Zhenyi Wen, Yubin Wang, Glenn V. Lo, Roland E. Allen,