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用密度泛函理论研究了HNO+OH反应机理。在(U)B3LYP/aug-cc-pVTZ水平上,优化了反应通道上各驻点(反应物、中间体、过渡态和产物)的几何构型,获得了零点能校正后的反应势能曲线。研究表明:根据进攻方式的不同,有3个反应通道,反应通道不同则产物不同。反应的主要产物是NO+H_2O,次要产物是NH_2+O_2;主要产物和次要产物与反应物的总能量之差(经零点能校正后)分别为-133.42 kJ/mol和150.44 kJ/mol。生成主要产物时主要反应通道的活化能为102.11 kJ/mol。
The reaction mechanism of HNO + OH was studied by density functional theory. At (U) B3LYP / aug-cc-pVTZ level, the geometric configurations of each stationary site (reactant, intermediate, transition state and product) on the reaction channel were optimized, and the potential energy curve after zero correction was obtained. The research shows that there are three reaction channels according to different attack modes, and different reaction channels result in different products. The main product of the reaction is NO + H_2O and the secondary product is NH_2 + O_2. The difference between the total energy of the main product, the secondary product and the reactant (after zero point correction) is -133.42 kJ / mol and 150.44 kJ / mol, respectively . The activation energy of the main reaction channel for the formation of the major product was 102.11 kJ / mol.