Significant non-adiabatic effect of the K(4s2S) + H2 reaction

Abstract

Abstract The non-adiabatic dynamical calculations of the K(4s 2 S) + H 2 ( v 0 = 1, 2, j 0 = 0) reaction are carried out using the time-dependent wave packet method. The non-adiabatic dynamics results, such as reaction probabilities and integral cross sections, are calculated and compared with previous adiabatic values. The adiabatic values are several tens of times larger than those of the non-adiabatic results. The non-adiabatic effect becomes stronger with the increase in the number of excited vibrational states. In addition, the excitation of the vibrational states of H 2 can increase the reaction probability of the reaction channel. However, the KH product is still barely formed through the K(4s 2 S) + H 2 reaction, even if the H 2 molecule is excited to a high vibrational excited state, which also leads to the opposite conclusion from the adiabatic results. The forward-biased differential cross sections indicate that a direct stripping mechanism plays a dominant role in the reaction.