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Theoretical study on the mechanism and kinetics for the reaction of HNCO with CN radical: HNCO+CN→HCN+NCO or HNCO+CN→HNCN+CO?

✍ Scribed by Sun, Cuihong; Liu, Ying; Xu, Baoen; Li, Xiaoyan; Meng, Lingpeng; Zhang, Shaowen


Book ID
122409894
Publisher
Elsevier
Year
2013
Tongue
English
Weight
920 KB
Volume
1014
Category
Article
ISSN
2210-271X

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## Abstract The mechanism for the reaction of the cyanogen radical (CN) with the cyanomidyl radical (HNCN) has been investigated theoretically. The electronic structure information of the singlet and triplet potential energy surfaces (PESs) is obtained at the B3LYP/6‐311+G(3df,2p) level, and the si