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HS和HONO反应机理的研究

Wei-ping HE,Ju HUANG,Xiao-jing LIU,De-tang WANG

Journal of Molecular Science（2017）

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Abstract
采用密度泛函和耦合簇理论方法研究了HS与HONO的反应机理.在B3LYP/6-311+G(2df,2p)水平上对HS+HONO反应中的所有物种进行了几何构型优化和频率分析,通过内禀反应坐标(IRC)确认了反应物、过渡态、中间体和产物之间的相关性;采用CCSD(T)/6-311+G(2df,2p)方法获得了各物种的单点能.计算结果表明:HS+ HONO的主要反应通道为HS+cis-HONO→p2-cis-IM1→p2-cis-TS→ p2-IM2 →P2(H2S+ NO2),其反应活化能为71.26 kJ·mo1-1.
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Key words
HS,HONO,density functional theory,CCSD(T),reaction mechanism
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