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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrationally Inelastic Collision Between Li-2(nu=0) and Li: Direct and Postponed Elongation Mechanisms
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Vibrationally Inelastic Collision Between Li-2(nu=0) and Li: Direct and Postponed Elongation Mechanisms

机译：Li-2（nu = 0）和Li之间的振动非弹性碰撞：直接和延迟的延伸机制

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摘要

The mechanism for vibrational inelastic excitation during the collision between Li-2(nu = 0) and Li was investigated exploiting classical trajectory simulations over a potential energy surface generated by fitting valence full configuration interaction calculations employing a large basis set. From the trajectory results, it emerges that the vibrational excitation in noncapture collisions presents uniquely a forward-scattered projectile for the highest levels of excitation (Delta E(0 -> nu') similar or equal to E-coll). For lower nu', a minor contribution presenting a backward-scattered projectile appears, which, however, has its major contribution coming from a "slingshot"-like (orbiting) mechanism exploiting the attractive features of the Li-3 potential energy surface rather than a direct recoil.
机译：研究了Li-2（nu = 0）与Li碰撞时的振动非弹性激发机理，该方法是通过对势能表面进行经典轨迹模拟来研究的，该势能表面是通过使用大基数拟合价全构型相互作用计算而生成的。从轨迹结果可以看出，非捕获碰撞中的振动激发对于最高激发水平（ΔE（0-> nu'）类似于或等于E-coll）唯一呈现前向散射弹丸。对于较低的nu'，出现了向后散射弹丸的微小贡献，然而，其主要贡献来自利用Li-3势能面的吸引人特征而不是“弹弓”状（轨道）机制，而不是直接后坐力。

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