کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376712 | 1504329 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of the reaction of V+ with SCO in gas phase
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
![عکس صفحه اول مقاله: Theoretical study of the reaction of V+ with SCO in gas phase Theoretical study of the reaction of V+ with SCO in gas phase](/preview/png/5376712.png)
چکیده انگلیسی
In order to elucidate the mechanism of reaction M+Â +Â SCO, the reaction of V+Â +Â SCO has been investigated using density functional theory (DFT) with the popular hybrid functional, B3LYP, in conjunction with 6-311+Gâ basis set both on the quintet and triplet potential energy surfaces (PESs). The crossing points (CPs) of the different potential energy surface (PESs) have been localized with the approach suggested by Yoshizawa et al. (K. Yoshizawa, Y. Shiota, T. Yamabe, J. Chem. Phys. 111 (1999) 538). The involving potential energy curve-crossing dramatically affects reaction mechanism. The present results show that the reaction mechanism is insertion-elimination mechanism both along the C-S and C-O bond activation branches, but the C-S bond activation is much more favorable than the C-O bond activation in energy. All theoretical results not only support the existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 330, Issues 1â2, 8 November 2006, Pages 146-154
Journal: Chemical Physics - Volume 330, Issues 1â2, 8 November 2006, Pages 146-154
نویسندگان
Guo-Liang Dai, Kang-Nian Fan,