0.5 eV时H++D2(v=0,j=0) 反应的微分、积分截面

基于ab initio势能面(KBNN PES)[1],用耦合通道超球坐标理论研究了碰撞能等于0.5 eV时H D2(v=0,j=0)的积分,微分截面.对于反应性碰撞,计算的积分截面表明由于深势阱的存在使得这一绝热反应产物的分布表现出一种近似的统计行为.计算的微分截面反映该体系存在着长寿命的中间络合物;对于非反应性碰撞(传能过程),平动—平动传能过程更有效,且其积分截面随着转动量子数的增大而显著减少.通过反应性碰撞和非反应性碰撞积分截面的比较,发现在低能碰撞情况,非反应性碰撞更容易进行.

Differential and integral cross sections for H++D2(v=0, j=0) at 0.5 eV

The differential and integral reactive scattering cross sections for the H~ D_2(v=0,j=0)reaction have been studied by a coupled-channel hyperspherical coordinate method in an ab initio potential energy surface(KBNN PES)~([1]).For a reactive process,the calculated integral scattering cross section shows the population of adiabatic reaction products is nearly statistic,and the calculated differential one shows there is a long lifetime intermediate complex in this process.For a nonreactive process,it is more effective for the translation-translation energy transfer process,and its integral cross section decreases when increasing the rotational quantum number of HD.In comparison of the two integral cross sections,it can be found that that the nonreactive process occurs more easily in lower collision energy.