Thumbnail image of graphical abstract

The figure shows the frontier molecular orbital interaction for transition states TS2 and TS3, where the orbital interaction of the metal atom Ta and non-metallic atoms (C, N, and H) can be seen. The work by Yongcheng Wang and colleagues on page 3685 involves multi-spin state potential surface non-adiabatic reaction kinetics theoretical calculations, where the transition metal catalyzed spin-forbidden reaction that occurs among the small molecules is selected as the research system. The results of the calculation can serve as a reliable, practical calculating model and analysis method for catalyst selection and design and catalytic reaction dynamics research.