Developing a computational method that is both affordable and accurate for intersystem crossing is a major challenge. In a recent study, we have considered two key issues - the choice of electronic structure method and the treatment of electronic decoherence for the study of intersystem crossing (ISC) nonadiabatic processes. The results showed the successfulness of our coherent switching with decay of mixing (CSDM) nonadiabatic dynamics method and the dramatic effect of electronic decoherence on the buildup of triplet state populations.
“Direct Coherent Switching with Decay of Mixing for Intersystem Crossing Dynamics of Thioformaldehyde: The Effect of Decoherence,” L. Zhang, Y. Shu, S. Sun, and D. G. Truhlar, Journal of Chemical Physics 154, 094310/1-10 (2021). doi.org/10.1063/5.0037878
March 5, 2021