کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1251581 | 970918 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical Studies on N2H+O Reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The N2H+O potential energy profile was studied at the CCSD(T)/6-311G++(df,p)//MP2/6-311G(d,p) level. Reactions associated with four intermediates(cis-HNNO, trans-HNNO, NNHO, and NNOH) were investigated. The results indicate that N2H+O reaction toward H+N2O is more favored than that toward N2+OH, consistent with previous experimental studies. The pathways for the two reactions are found to go through cis-HNNO, transition state, and finally to the products. The N2H+OâNH+NO reaction was studied in detail. Product NO in such a reaction is likely to occur via cis-HNNO, followed by trans-HNNO, and finally dissociates into NH+NO. These results suggest that N2H+OâNH+NO is an important channel in NO production.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Research in Chinese Universities - Volume 24, Issue 3, May 2008, Pages 371-377
Journal: Chemical Research in Chinese Universities - Volume 24, Issue 3, May 2008, Pages 371-377
نویسندگان
Ying-wen LÃ, Wen-cai LÃ, Zhong-min SU,