(H2O)n (n=1-3)和H2SO4作用下H2CO3气相分解反应机理的理论研究
Theoretical investigation on the gas-phase decomposition mechanisms of H2CO3 in the presence of (H2O)n (n=1-3) and H2SO4

本文利用CCSD(T)/6-311++(3df,3pd)//B3LYP-D3/6-311++G(3df,3pd)+ 0.9686×ZPE理论方法对(H2O)n (n=1-3)和H2SO4存在与不存在的情况下，H2CO3气相分解反应机理进行了理论研究。计算结果表明(H2O)n (n=1-3)和H2SO4都能使H2CO3气相分解反应的能垒显著地降低，其催化能力按由强到弱的顺序是H2SO4>(H2O)2>(H2O)3>H2O。
In this paper, the gas-phase decomposition mechanisms of H2CO3 with and without (H2O)n (n=1-3) and H2SO4 have been theoretically studied using CCSD(T)/6-311++(3df,3pd)//B3LYP-D3/6-311++G(3df,3pd)+0.9686×ZPE levels of theory. The calculation results show that (H2O)n (n=1-3) and H2SO4 can significantly reduce the energy barrier for the gas-phase decomposition reaction of H2CO3. The order (from strong to weak) of the catalytic ability is H2SO4>(H2O)2>(H2O)3>H2O.