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应用量子化学计算方法研究HSS和OH的反应机理。在B3LYP/6-311+G(2df,p)水平上对HSS和OH反应过程中所有物种进行了构型优化和频率计算。采用QCISD(T)/6-311+G(3df,2p)方法的能量数据,构建了标题反应的势能剖面。结果表明,HSS和OH反应体系中存在4条通道,主通道为OH中O原子夺取HSS中H原子形成产物P1(H_2O+S_2),该通道包含3条路径其表观活化能分别为-72.15,-33.07和-31.41 kJ·mol~(-1),优势路径经过环状过渡态TS1。基于统计热力学原理,预测了稳定物种的热力学性质。
Quantum chemical calculation method is used to study the reaction mechanism of HSS and OH. All species were optimized for configuration and frequency for the HSS and OH reactions at the B3LYP / 6-311 + G (2df, p) level. The energy data of QCISD (T) / 6-311 + G (3df, 2p) method are used to construct the potential energy profile of the headline reaction. The results show that there are 4 channels in the reaction system of HSS and OH, the main channel is O atom in OH, which takes H atom in HSS to form product P1 (H_2O + S_2). The channel contains 3 paths with apparent activation energies of -72.15 , -33.07 and -31.41 kJ · mol ~ (-1) respectively, and the dominant path through the cyclic transition state TS1. Based on statistical thermodynamics, the thermodynamic properties of stable species are predicted.