Mao Ye, Buren Bayaer, Yang Zijiang, Chen Maodu
Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams (Ministry of Education), School of Physics, Dalian University of Technology, Dalian 116024, PR China.
J Phys Chem A. 2022 Aug 25;126(33):5574-5581. doi: 10.1021/acs.jpca.2c04319. Epub 2022 Aug 10.
Nonadiabatic effects are ubiquitous and play an important role in many chemical processes. Here, the adiabatic and nonadiabatic quantum scattering calculations of the H + BeH reaction are performed using the time-dependent wave packet method based on an accurate diabatic potential energy matrix that includes the lowest two electronic states and their couplings. The resulting integral cross sections reveal that the nonadiabatic effect significantly inhibits the reactivity of the BeH-depletion channel but enhances that of the H-exchange channel. The vibrational excitation is suppressed, but the translational excitation is promoted for the H product in the BeH-depletion channel when the nonadiabatic coupling is included. However, the nonadiabatic coupling has a mild effect on the H-exchange product-state distribution. When the nonadiabatic effect is considered, the differential cross sections of the H product become less polarized because of the formation of an excited-state complex, whereas the corresponding results of the H-exchange channel only present an increase in the magnitude at the backward region.
