(H_2O)_n(n=1-3)和H_2SO_4作用下H_2CO_3气相分解反应机理的理论研究  

Theoretical investigation on the gas-phase decomposition mechanisms of H_2CO_3 in the presence of (H_2O)_n(n = 1-3) and H_2SO_4

作　　者：常亚茹 张为超[1] 

机构地区：[1]江苏师范大学化学化工学院,徐州221116

出　　处：《原子与分子物理学报》2017年第3期396-402,共7页Journal of Atomic and Molecular Physics

基　　金：江苏省高校自然科学研究项目(10KJB150017)

摘　　要：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(H_2O)_n(n=1-3)和H_2SO_4存在与不存在的情况下,H_2CO_3气相分解反应机理进行了理论研究.计算结果表明(H_2O)_n(n=1-3)和H_2SO_4都能使H_2CO_3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H_2SO_4>(H_2O)_2>(H_2O)_3>H_2O.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.

关 键 词：碳酸 气相分解 催化剂 密度泛函理论 耦合簇理论 

分 类 号：O641.3[理学—物理化学]