CH3CH2O及CH3CHOH与HO2反应机理的理论研究
Theoretical study on the reaction mechanism of CH3CH2O and CH3CHOH with HO2

采用CCSD(T)/cc-pVTZ//B3LYP/6-311++G(2df,2p)水平上对CH3CHOH + HO2和CH3CH2O + HO2反应体系的单、三重态反应机理进行了详细的理论研究.计算结果表明，CH3CHOH + HO2反应主要发生在单重态势能面上，其中四条通道均为快速自发过程；CH3CH2O + HO2反应在三重态势能面上的通道CH3CH2O + HO2 → 3IM11 → 3TS11 → P11 (CH3CH2OH + 3O2)为动力学和热力学的优势路径. 大气中CH3CHOH比CH3CH2O更容易稳定存在.
The reaction mechanisms of CH3CHOH+HO2 and CH3CH2O+HO2 have been investigated at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(2df,2p) level of theory. The single and triplet point energies along the minimum energy potential were calculated. The results show that the channels of CH3CHOH+HO2 on the singlet PES are all fast spontaneous processes, whereas that of CH3CH2O+HO2 proceeds as CH3CH2O + HO2 → 3IM11 → 3TS11 → P11 (CH3CH2OH + 3O2) on the triplet PES are favorable at dynamics and thermodynamics. In the atmosphere, CH3CHOH is more stable than CH3CH2O.