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The 6SA-CASSCF(10, 10)/6-31G (d, p) quantum chemistry method has been applied to perform on-the-fly trajectory surface hopping simulation with global switching algorithm and to explore excited-state intramolecular proton transfer reactions for the o-nitrophenol molecule within low-lying electronic singlet states (S 0  and S 1 ) and triplet states (T 1  and T 2 ). The decisive photoisomerization mechanisms of  o -nitrophenol upon S 1  excitation are found by three intersystem crossings and one conical intersection between two triplet states, in which T 1  state plays an essential role. The present simulation shows branch ratios and timescales of three key processes via T 1  state, non-hydrogen transfer with ratio 48% and timescale 300 fs, the tunneling hydrogen transfer with ratios 36% and timescale 10 ps, and the direct hydrogen transfer with ratios 13% and timescale 40 fs. The present simulated timescales might be close to low limit of the recent experiment results.

scientific reports

Intersystem crossing-branched excited-state intramolecular proton transfer for o-nitrophenol: An ab initio on-the-fly nonadiabatic molecular dynamic simulation