反应物的振动对碰撞反应(He, HD+)积分截面的影响

采用准经典轨线方法1,2]计算了碰撞能范围为0.6～1.2电子伏时反应He+HD+ (v=1,j=0,1,2,3)→HeH++D和He+HD+ (v=1,j=0,1,2,3)→HeD++H的积分截面.通过跟有效的实验结果对比,发现计算结果略低于实验值,这可能是由于在计算中没有考虑量子效应而导致的.通过准经典轨线的计算结果与Tiwari等人的CS理论计算结果对比发现结果是基本相符合的,尤其是在几个碰撞能下几乎完全吻合.另外通过对比总结分析了V16以及V112势能面在不同的碰撞能以及不同的振转态下与CS理论计算的结果符合情况是的差异.同时重点分析了反应物的振转态对于反应的生成物以及积分截面的影响.

Influence of reagent rotation on the integral cross sections of the collision (He, HD+)

The integral cross sections of the reactions of He+HD+ (v=1,j=0,1,2,3)→HeH++D and He+HD+ (v=1,j=0,1,2,3)→HeD++H were calculated as functions of the translational energy (Etran) in the range 0.6～1.2 eV by means of the quasi-classical trajectory calculation.1-2] Comparate with the available experiment value,it shows that the calculate result is lower,due to the lack of the consideration of quantum effects.Through the comparison between this QCT result and the CS result of Tiwari et al,it reveals that the results are basic consistent,and they are almost wholly anastomotic especially in some collision energy.Besides,through the comparison the differences between the QCT result and the CS result which at different collision energy and vibration-rotation states on the V16 and V112 potential energy surface(PES).At the same time,the effect on the product and internal cross sections of the reaction due to the variation and rotation states of the reagent are major analyzed.