反应 H +NeH+ 的 Stereodynamics (v = 0, j = 0 )H2 ++ Ne 被伪古典的轨道方法用 Lv 等构造的新势能表面调查。P (r ) 的分布, P (r ) 和 PDDCS 在四个不同碰撞精力被计算。产品 H2 + 的旋转极化在不同碰撞精力介绍不同人物。旋转尖动量向量 j 是的产品不仅排列,而且沿着对散布飞机垂直的方向面向。随碰撞精力的增加,产品分子的旋转有从在里面飞机机制改变到 out-of-plane 机制的偏爱。尽管标题反应被直接反应机制主要统治,当碰撞精力是低的时,间接机制起一个作用。
Stereodynamics of reaction H + Nell+ (v = 0, j = 0)→ H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al. The distributions of P(θr), P(Фr) and PDDCSs are calculated at four different collision energies. The rotational polarization of product H2+ presents different characters at different collision energies. The product rotational angular momentum vectorj' is not only aligned, but also oriented along the direction perpendicular to the scat- tering plane. With the increase of collision energy, the rotation of product molecule has a preference of changing from the “in-plane” mechanism to the “out-of-plane”mechanism. Although the title reaction is mainly dominated by the direct reaction mechanism, the indirect mechanism plays a role when the collision energies are low.