H+H $_2^+$ $\rightarrow$ H $_2$ + H $^+$电荷转移反应及其同位素变体量子动力学中的近共振效应
Near-resonant effects in the quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reaction and isotopic variants
摘要：
本文用精确波包方法研究了H+H $_2^+$ $\rightarrow$ H $_2$ + H $^+$电荷转移反应及其同位素变体的非绝热量子动力学。采用了最近发展起来的$3\times$ 3非绝热势模型，该模型基于非常精确的{ \it ab initio}计算，包括了基态和激发态的长程相互作用。结果表明，对于初始H $_2^+$（v=0），准简并H $_2$（v '= 4）非活性电荷转移产物增强，反应几率和反应截面增大.它从高于0.2eV的碰撞能量变成主要通道，产生在v '= 4和v的其余部分之间的比率，该比率增加到1 eV。H+H $_2^+$ $\rightarrow$ H $_2^+$ + H交换反应通道几乎可以忽略不计，而反应性和非反应性电荷转移反应通道除了对应于H $_2$（v '= 4）的通道外，具有相同的级数，并且两个电荷转移过程在0.2 eV以下竞争。这种增强预计将发挥重要的振动和同位素效应，需要进行评估。对于三质子情形，讨论了使用反应物雅可比坐标时的置换对称性问题。
英文摘要：
The non-adiabatic quantum dynamics of the H+H$_2^+$ $\rightarrow$ H$_2$+ H$^+$ charge transfer reactions, and some isotopic variants, is studied with an accurate wave packet method. A recently developed $3\times$3 diabatic potential model is used, which is based on very accurate {\it ab initio} calculations and includes the long-range interactions for ground and excited states. It is found that for initial H$_2^+$(v=0), the quasi-degenerate H$_2$(v'=4) non-reactive charge transfer product is enhanced, producing an increase of the reaction probability and cross section. It becomes the dominant channel from collision energies above 0.2 eV, producing a ratio, between v'=4 and the rest of v's, that increases up to 1 eV. H+H$_2^+$ $\rightarrow$ H$_2^+$+ H exchange reaction channel is nearly negligible, while the reactive and non-reactive charge transfer reaction channels are of the same order, except that corresponding to H$_2$(v'=4), and the two charge transfer processes compete below 0.2 eV. This enhancement is expected to play an important vibrational and isotopic effect that need to be evaluated. For the three proton case, the problem of the permutation symmetry is discussed when using reactant Jacobi coordinates.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
