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本文用微正则过渡态理论计算了H+O_2(n_0,j_0)→HO+O和C+H_2(n_0,j_0)→CH+H在ab initio势能面上的选态反应截面σ_(n_0,j_0);E.分析了势能面性质对反应截面的影响。计算结果表明,在指定反应物分子的振动态n_0、转动态j_0时,两个反应体系的反应截面随相对平动能的增加先是增加后是减小(j_0=1,n_0=0除外);在给定相对平动能和反应物分子的转动态j_0时,随反应物分子的振动量子数n_0的增加,两个体系的选态反应截面均有较显著的增加,在指定相对平动能和反应物分子的振动态n_0时,H+O_2体系的选态反应截面随j_0的变化较为复杂,而C+H_2体系则比较简单(j_0=1除外).对于H+O_2反应体系,本文得到的反应截面与实验结果及准经典轨迹理论的计算结果符合得很好。
In this paper, we have calculated the cross-section of σ_ (n_0, j_0) on the ab initio potential energy surface of H + O_2 (n_0, j_0) → HO + O and C + H_2 (n_0, j_0) → CH + ); E. Analysis of the impact of the potential energy surface on the cross-section of the reaction. The calculated results show that the reaction cross sections of the two reaction systems increase first and then decrease with the increase of relative kinetic energy (j_0 = 1, except for n_0 = 0) at the n_0 and j_0 rotational states of the reactants. Given the relative translational kinetic energy and the rotational state j 0 of the reactant molecules, with the increase of the vibrational quantum number n 0 of the reactant molecules, the cross sections of the selective reaction of the two systems all increase significantly. When the relative kinetic energy and the reactants When the vibrational state of molecule n_0, the cross section of the selective reaction of H + O_2 system is more complicated with j_0, while the C + H_2 system is simpler (except for j_0 = 1). For the reaction system of H + O_2, the reaction cross section The results are in good agreement with the experimental results and the quasi-classical trajectory theory.