Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 10, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0040178
Keywords
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Funding
- EPSRC [EP/P021123/1]
- EPSRC [EP/P021123/1] Funding Source: UKRI
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The research shows that pre-excitation of N-H bond vibrations facilitates fast direct dissociation, resulting in a significant increase in the high-energy wing of TKER spectra. The simulations are in good agreement with recent experimental results, indicating the specificity of this effect for N-H bond vibrations.
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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