Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation.
2021
Photo-dissociation dynamics is simulated for vibrationally pre-excited pyrrole molecules using an ab initio multiple cloning approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. It is found that pre-excitation of N–H bond vibrations facilitates fast direct dissociation, which results in a significant increase in the high-energy wing of TKER spectra. The results are in very good agreement with the recent vibrationally mediated photo-dissociation experiment, where the TKER spectrum was measured for pyrrole molecules excited by a combination of IR and UV laser pulses. Calculations for other vibrational modes show that this effect is specific for N–H bond vibrations: Pre-excitation of other modes does not result in any significant changes in TKER spectra.
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