准经典轨线计算同位素对反应H+OCl的影响

Quasi-Classical Trajectory Calculations of Isotopic Effect on Reactions H(D,T)+OCl

用准经典轨线的方法计算了反应H（D,T）＋OCl,主要是研究同位素效应对反应截面、产物的转动取向和分支比的影响.准经典轨线的计算选择了PSB2势能面,在0.2～1.2eV碰撞能范围内计算了H（D,T）＋OCl反应的反应截面和分支比等结果.同位素对反应截面和产物分支比的影响很明显,而对产物转动取向的影响不大.

With emphasis on the isotopic effect on cross-sections,rotational alignment and branching ratios,the calculations were performed on the PSB2 potential energy surface （PES）,and the cross-sections and branching ratios of the H （D,T） ＋ OCl reactions were calculated at the collision energies of 0.2-1.2 eV.Obvious effects are found in the energy on the reaction cross-sections and branching ratios among these isotopic reactions,but unconspicuous on the rotational alignment.