| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1251581 | Chemical Research in Chinese Universities | 2008 | 7 Pages |
Abstract
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Chemistry (General)
Authors
Ying-wen LÃ, Wen-cai LÃ, Zhong-min SU,