含时量子波包法模拟H+HBr反应性散射

Time-dependent Quantum Wave Packet Study of H+HBr Reaction

在H+HBr体系的最新从头计算势能面上展开全三维含时量子波包法计算.通过计算发现该反应几率曲线几乎从碰撞能量为零时就开始急剧上升,并在0.08eV左右达到峰值,之后随着碰撞能量的增加,该曲线整体呈波形下降.同时还计算得到速率常数,通过比较发现其值与实验结果吻合得比较好,尤其是在低温部分.该文的计算与分析从微观角度揭示了该反应的反应机理.

Full three - dimension time- dependent quantum wave packet calculations have been carried out for H ＋ HBr reaction on the latest analytical ab initio potential energy surface. The calculated results showed that the curve of the reaction probabilities initially rises rapidly near zero collision energy and then reaches a peak, which is around 0.08eV, and then with the increase of the collision energy the curve exhib- its somewhat oscillating behavior, but the overall trend in the oscillating region is eventually decrease. Re- action rate constants were also calculated and compared with available experimental and theoretical results. Relatively good agreement with experiments was obtained, especially in the lower temperatures. The calcu- lation and analysis of this paper showed the reaction mechanism of this reaction in microcosmic point of view.