Zhao Hailin, Sun Zhigang
Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China.
Phys Chem Chem Phys. 2024 Aug 28;26(34):22790-22797. doi: 10.1039/d4cp02340d.
A new efficient method for considering the long-range effect of reactive scattering processes in ultra-cold conditions has been developed using the time-dependent quantum wave packet theory, where the initial wave packet could be placed at a position near the interaction region. This is in contrast to previous methods, where the initial wave packet has to be placed far from the interaction region. The new method reduces the numerical effort significantly. Typical reactions, such as S(D) + H, D + H, and Li + Li ( = 1, = 0), under cold or ultra-cold conditions, are used to demonstrate the numerical efficiency of the new method.