摘要
本文采用LEPS势能函数,应用准经典轨迹方法,计算了在Er=1.22eV,4.86eV;V_H=0,2.4;J_H=0,10,20,30;V_(cl)=0,J_(cl)=0等反应条件下的H_2+Cl_2反应对于八种不同产物通道的反应几率。计算结果表明,该反应机理包括双分子反应和原子反应两种历程,但原子反应机理广泛存在于各种动力学条件之下,计算结果与宏观动力学机理讨论相符合。
In this paper, the quasi-Classical trajectory method and the LEPS potential energy function have been used. The reaction probablities of eight channels calculated refer to the following parameters: collision energy E_T=1.22, 4.86eV; rotational states of H_2 malecule J_H=0, 10, 20, 30; vibration states of H_2 molecule V_H=0, 2, 4; both rtational and vibrational states of Cl_2 malecule are zero. The calculated results indicate that the H_2+Cl_2 reaction involves both molecular and atomic mechanisms, but the atomic mechanism appears in varied dynamical conditions. The reults show agreement with chemical knetics.
基金
国家自然科学基金
关键词
分子反应
动力学
准经典轨迹
molecular reation dynamics, H_2+C1_2 reaction, quasiclassical trajectoy method
