【摘 要】
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In this article,the reaction mechanisms of the H2S+3O2 formation from the HO2+HS reaction with catalyst X(X=H2O,(H2O)2 and(H2O)3) have been investigated theoretically at the CCSD(T)/6-311++G(3df,2pd)/
【机 构】
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Shaanxi Province Key Laboratory of Catalytic Fundamental & Application,School of Chemical&Environmen
论文部分内容阅读
In this article,the reaction mechanisms of the H2S+3O2 formation from the HO2+HS reaction with catalyst X(X=H2O,(H2O)2 and(H2O)3) have been investigated theoretically at the CCSD(T)/6-311++G(3df,2pd)//B3LYP/6-311+G(2df,2p) level of theory,coupled with rate constant calculations by using conventional transition state theory.
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