O(~1D)+O_3→2O_2反应速度常数QCT计算

QCT STUDY OF RATE CONSTANT OF REACTION O(~ 1D) +O_3→2O_2

本文使用基态O_4的MBE分析势能函数,用QCT方法研究了O(~1D)+O_3→2O_2反应。计算结果表明,它是一个无阈能的向后散射的碰撞反应,但具有0.22kcal/mol的小活化能,并且产物能量主要分配在平动能和振动能。所求得的室温(298K)宏观速度常数为0.577×10^(-10)cm^3·molecule^(-1)·sec^(-1),与实测值1.2×10^(-10)十分接近。

The quassiclassical trajectories have been calculated for the reaction O(1D)+O3→2O2using MBE analytical potential for the ground state surface. The results show that it is a backward-scattering reaction with no threshold energy. But there exists a tiny activation energy of 0.22kcal/mole. About 42% of the energy release is translation, 38% vibration and 20% rotation. The calculated rate constant at 298K is 0.577×10-10cm3/molecule.sec, which is in good agreement with the experimental value of 1.2×10-10.