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- W2039968473 abstract "The ultrafast S1(1ππ*) → S0 deactivation process of thiophene in the gas phase has been simulated with the complete active space self-consistent field (CASSCF) based fewest switch surface hopping method. It was found that most of the calculated trajectories (∼80%) decay to the ground state (S0) with an averaged time constant of 65 ± 5 fs. This is in good agreement with the experimental value of about 80 fs. Two conical intersections were determined to be responsible for the ultrafast S1(1ππ*) → S0 internal conversion process. After thiophene is excited to the S1(1ππ*) state in the Franck–Condon region, it quickly relaxes to the minimum of the S1(1ππ*) state, then overcomes a small barrier near the conical intersection (CI(1ππ*/1πσ*)), and eventually arrives at the minimum of one C–S bond fission (S1(1πσ*)). In the vicinity of this minimum, the conical intersection (CI(1πσ*/S0)) funnels the electron population to the ground state (S0), completing the ultrafast S1(1ππ*) → S0 internal conversion process. This decay mechanism matches well with previous experimental and theoretical studies." @default.
- W2039968473 created "2016-06-24" @default.
- W2039968473 creator A5011003735 @default.
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- W2039968473 date "2011-10-04" @default.
- W2039968473 modified "2023-10-17" @default.
- W2039968473 title "Ab Initio Trajectory Surface-Hopping Study on Ultrafast Deactivation Process of Thiophene" @default.
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- W2039968473 doi "https://doi.org/10.1021/jp206893n" @default.
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