摘要
本文构造了O_4体系基态解析势能函数,并采用经典轨迹方法研究了O(~1D)+O_3(X^1A_1)→2O_2(X^3∑_g^-)反应.求得了相对平动能为0.0327eV时的反应截面以及产物的角度分布,平动分布和振动分布.进一步求得298K时的近似热速率常数0.56×10^(-10)cm^3·s^(-1)·molecule^(-1),与实验值1.2×10^(-10)cm^3·s^(-1)·molecule^(-1)相一致.产物的能量分配为:56.9%的振动能,42.8%的平动能,约0.3%的转动能.
Classical trajectories have been calculated for the reaction O(~1D)+O_3(X^1A_1)→2O_2(X^3∑_g^-) using an analytical potential energy function for the ground state surface. The reactive cross section at an impact energy of 0.0327eV and product scattering angle, vibration state and translation energy distribution have obtained. From this results, an approximate rate constant has been get of 0.56×10^(-10)cm^3·s^(-1) molecule^(-1) at 298K, it is agreement with the experimental value of1.2×10^(-10)cm^3·s^(-1) molecule^(-1). 56.9% of the total energy released appears in vibrational O_2, 42.8 % in translational, and less than 0.3 % in rotational.
