H2 exchange reaction at T = 3 and 300 K: A characteristic propensity for reactive versus nonreactive trajectories found in the time-dependent interaction potential and a roaming-like libration motion at cold temperature
H2 exchange reaction at T = 3 and 300 K: A characteristic propensity for reactive versus nonreactive trajectories found in the time-dependent interaction potential and a roaming-like libration motion at cold temperature
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T = 3 和 300 K 时的 H2 交换反应：在依赖时间的相互作用势和低温下的漫游式振动运动中发现的反应性轨迹与非反应性轨迹的特征倾向
DOI：
10.1002/jccs.202100539
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发表时间：
2022
影响因子：
1.8
通讯作者：
Dino Wilson Agerico
中科院分区：
文献类型：
--
作者：
Kasai Toshio;Muthiah Balaganesh;Po Xin‐Hui;Yan Chu‐Chun;Lin King‐Chuen;Tanudji Jeffrey;Dino Wilson Agerico
采用准经典轨道计算方法，在伦敦-艾林-波兰尼-佐藤表面上对H- + -H_2交换反应在温度T=0.3和300 K下的冲击参数相关轨迹进行了花样分析。我们发现：(A)0.66%的反应轨迹，通过outb=100.0 ~ 5.0；aut=10.3 ，而只有0.33at=3300 ~ K，forb=100.0 ~ 1.5；并且很快就减少到零。(B)98%的轨迹显示为直接碰撞模式，而At=300 K，72%为直接碰撞轨迹，28%为中间H- + -H_2络合物形成模式。这些结果表明，由于长程引力，非零撞击参数轨迹在提高反应性方面起到了ATT= 3：K的作用。弹道模式分析揭示了含时相互作用势的幅值与弹道反应性之间的特征倾向规律，从而可以判断弹道是反应性还是非反应性。分析还提出了星际云中类似漫游的振动运动ATT=3K。
Pattern analysis of the impact‐parameter dependent trajectory for the H + H2exchange reaction was performed at temperaturesT= 3 and 300 K by employing the quasi‐classical trajectory calculation on a London‐Eyring‐Polanyi‐Sato surface. We find that (a) 0.66 fraction of reactive trajectories throughoutb= 0.0 ~ 5.0 Å atT= 3 K, while only 0.33 atT= 300 K only forb= 0.0 ~ 1.5 Å and decreases soon to zero forb= 2.5 ~ 5.0 Å. (b) Ninety eight percent of the trajectories showed direct collision pattern atT= 300 K, while atT= 3 K, 72% for direct collision trajectories and 28% showed the intermediate H + H2complex formation pattern. These results suggest that nonzero impact‐parameter trajectories play a role atT= 3 K to enhance reactivity due to long‐range attraction forces. Trajectory pattern analysis reveals a characteristic propensity rule between the amplitude of the time‐dependent interaction potential and the trajectory reactivity, thus we can judge if a trajectory is reactive or nonreactive. The analysis also proposes a roaming‐like libration motion atT= 3 K like in the interstellar clouds.