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Theoretical study on stereodynamics of H + Nell+ (v = 0,j = 0)→ H+ 2 + Ne reaction
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  • 分类:O185.2[理学—数学;理学—基础数学] TS255.44[轻工技术与工程—农产品加工及贮藏工程;轻工技术与工程—食品科学与工程]
  • 作者机构:[1]Department of Physics, Dalian Maritime University, Dalian 116026, China, [2]Environmental Science and Engineering College, Dalian Maritime University, Dalian 116026, China
  • 相关基金:Thanks are due to Prof Han for providing the potential energy surface. This work was supported by the National Natural Science Foundation of China (11105022) and the Fundamental Research Funds for the Central Universities (2012QN066, 2011QN155).
中文摘要:

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。

英文摘要:

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.

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