We investigate the T formation upon populating the optically "bright" S in 2-mercaptobenzothiazole to interpret the underlying relaxation pathways associated with the experimental decay constants reported by D. Koyama and A. J. Orr-Ewing, , 2016, , 26224-26235. Energetics, electronic populations and geometries of various stationary points of low-lying electronic states are computed using the semi-classical surface hopping dynamics simulations. Estimated decay constants of S-S internal conversion (IC) and S-T intersystem crossing (ISC) are in excellent agreement with the experiment. The observed ultrafast ISC is analyzed based on the S-T-T spin-vibronic coupling mechanism. In contrast to the previous assignment of 6 ps to the T-T IC, our findings enable us to attribute this decay constant to the combined events of T-T IC followed by relaxation of vibrationally hot T.
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