Makhov, DV orcid.org/0000-0003-1795-3820 and Shalashilin, DV orcid.org/0000-0001-6104-1277 (2021) Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation. The Journal of Chemical Physics, 154 (10). 104119. ISSN 0021-9606
Abstract
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.
Metadata
Item Type: | Article |
---|---|
Authors/Creators: |
|
Copyright, Publisher and Additional Information: | © 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
Dates: |
|
Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 08 Mar 2021 15:48 |
Last Modified: | 10 Jul 2023 18:23 |
Status: | Published |
Publisher: | American Institute of Physics |
Identification Number: | 10.1063/5.0040178 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:171819 |