Strong non-Arrhenius behavior at low temperatures in the OH + HCl → H 2 O + Cl reaction due to resonance induced quantum tunneling

作者：Xin Xu, Jun Chen, Xiaoxiao Lu, Wei Fang, Shu Liu, Dong H. Zhang · 发表于：Chemical Science · 年份：2022 · DOI：10.1039/d2sc01958b · 被引用次数：9 · 研究领域：Advanced Chemical Physics Studies、Quantum, superfluid, helium dynamics、Spectroscopy and Laser Applications

< 250 K, apparently due to quantum tunneling; however, the nature of the quantum tunneling is unknown. Here, we report a time-dependent wave packet study of the reactions on two newly constructed potential energy surfaces. It is found that the OH + HCl reaction possesses many Feshbach resonances trapped in a bending/torsion excited vibrational adiabatic potential well in the entrance channel due to hydrogen bond interaction. These resonance states greatly induce quantum tunneling of a hydrogen atom through the reaction barrier, causing the reaction rates to deviate substantially from Arrhenius behavior at low temperature, as observed experimentally.