The Potential Energy Profile of the HBr + + HCl Bimolecular Collision
The Potential Energy Profile of the HBr + + HCl Bimolecular Collision
复制标题
HBr HCl 双分子碰撞的势能分布
DOI：
10.1021/acs.jpca.1c08300
复制
发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Sun, Rui
中科院分区：
文献类型：
--
作者：
Fujioka, Kazuumi;Weitzel, Karl-Michael;Sun, Rui
最近，Hbr++HCl双分子反应被引导束研究用来探索旋转激发和碰撞能对离子-分子反应动力学的影响。目前的手稿使用高水平的从头计算，并报告了导致各种产物的途径的势能，包括HBr+HCl+，H2Cl++Br2，H2Br2++Cl和H2+BrCl+。研究表明，参与该反应的中间体以低位过渡态相连，因此异构化反应频繁，产物种类繁多。此外，这份手稿筛选了192种不同的计算效率方法和基组的组合的性能，以便为进一步的动力学模拟确定最佳的量子化学方法。
Recently, the HBr++ HCl bimolecular reaction has been exploited by guided ion beam studies to probe the effect of rotational excitations and collision energies on the dynamics of the ion–molecule reactions. The current manuscript employs high-levelab initiocalculations and reports the potential energy of pathways leading to various products, including HBr + HCl+, H2Cl++ Br, H2Br++ Cl, and H2+ BrCl+. The study shows that the intermediates involved in this reaction are connected by low-lying transition states, thus frequent isomerizations and diverse products are expected. Further, this manuscript screens the performance of 192 different combinations of computationally efficient methods and basis sets in order to identify the optimal quantum chemical method for further dynamics simulations.