大气中HCO^+→COH^+异构化的理论分析

Theoretical Analysis of the Isomerization HCO^+→COH^+ in the Atmosphere

在从头算的基础上,对标题反应进行了统计热力学和含Wigner校正的过渡态理论的动力学分析.给出了1.01325×10~5Pa及200～2500K温度下的反应物、产物和过渡态的热力学函数及该异构化的平衡常数、速率常数和A因子等一套较完整的热力学、动力学参数.

On the basis of ab initio calculations, the titled isomerization has been analysed using Thermodynamics and Transition State Theory ( TWT ) with Wigner correction.The thermodynamic functions of the reactant, product and transition state, and the equilibrium constants, rate constants and A factor of the isomerization have been given, at normal pressure and at the temperature range from 200~2500K.