原子与分子物理学报2017，Vol.34Issue(4)：592-600,9.DOI:10.3969/j.issn.1000-0364.2017.04.003
CH3CH2O及CH3CHOH与HO2反应机理的理论研究
Theoretical study on the reaction mechanisms of CH3CH2O and CH3CHOH with HO2
摘要
Abstract
The reaction mechanisms of CH3CH2O+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 potential energy surfaces (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.关键词
CH3CHOH/CH3CH2O/HO2/异构化反应/反应机理Key words
CH3CHOH/CH3CH2O/HO2/Isomerization/Reaction mechanism分类
化学化工引用本文复制引用
魏雅雯,张佩,胡晓翠,靳玲侠..CH3CH2O及CH3CHOH与HO2反应机理的理论研究[J].原子与分子物理学报,2017,34(4):592-600,9.基金项目
中央高校基本科研项目(310850160322) （310850160322）
