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用Monte Carlo准经典轨迹法研究了在扩展LEPS势能面上F原子与ICl(v=0,J=0)的反应。反应初始相对平动能为0.033eV。得到了反应过程中FICl的原子间距及夹角的时间演变,发现络合物FICl的弯曲振动频率约为62cm~(-1)。计算了同一势阱深度的不同势能面对产物分支比及能量分配的影响,结果表明势能面出口处与反应坐标正交方向的梯度越大,则产物平均振动能亦越大,而平均转动能及相对平动能则愈小。
The reaction of F atom with ICl (v = 0, J = 0) on extended LEPS potential energy surface was studied by Monte Carlo quasi-classical locus method. The initial relative translational energy was 0.033eV. The time evolution of the atomic distance and the included angle of FICl during the reaction was obtained, and the bending vibration frequency of the complex FICl was found to be about 62cm -1. The effects of different potential energy faces at the same potential well depth on product branching ratio and energy distribution are calculated. The results show that the larger the gradient of the potential energy surface at the exit and the reaction coordinate orthogonal direction, the greater the average vibrational energy of the product, while the average rotational energy And the relative translational motion is smaller.