Add time:08/20/2019         Source:sciencedirect.com

The photoinduced dynamics of pyrrole is revisited employing the independent trajectory surface hopping methodology based on extended multi-state second order perturbation theory (XMS-CASPT2). Excitation at 200 nm into a high density of states region gives rise to ultrafast deactivation via internal conversion. The primary dissociation channel was found to be NH hydrogen abstraction, resulting in pyrrolyl radical formation. The associated time constant for hydrogen dissociation was determined to be 64 ± 13 fs, in good agreement with the experimental value of 52 ± 12 fs (Roberts et al., 2013). A total kinetic energy spectrum was also computed, that is in qualitative agreement with experiment. Radiationless decay via the ring-puckering crossing seam was identified as a minor deactivation channel.

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