Theoretical mechanistic study on the rea
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Nan-Nan Wu; Chao-Zheng He; Xue-Mei Duan; Jing-Yao Liu
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Article
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2011
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John Wiley and Sons
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English
⚖ 976 KB
## 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