Cover Image, Volume 112, Issue 23 International Journal of Quantum Chemistry 112
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.
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