Makhov, DV orcid.org/0000-0003-1795-3820, Adeyemi, S, Cowperthwaite, M et al. (1 more author) (2022) Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole. Journal of Physics Communications, 6 (2). 025001. ISSN 2399-6528
Abstract
The dynamics of photodissociation for vibrationally pre-excited deuterated pyrrole molecules is simulated using ab initio multiple cloning (AIMC) approach. Total kinetic energy release (TKER) spectra and dissociation times are calculated. The results for pyrrole and deuterated pyrrole molecules with and without vibrational pre-excitation are compared. Calculations show that, as expected, the kinetic energy of additional dissociation fragments is lower in deuterated pyrrole and mostly located in the upper-middle part of the TKER spectrum. However, despite lower energy of dissociative bond vibrations, pre-excitation of deuterated pyrrole leads to higher dissociation yield increase than in pyrrole and significantly shortens dissociation time.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022 The Author(s). Published by IOP Publishing Ltd. This is an open access article under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) |
Keywords: | photodissociation, molecular dynamics, ultrafast dynamics, quantum dynamics, vibrationally mediated photodissociation |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 07 Feb 2022 10:56 |
Last Modified: | 25 Jun 2023 22:53 |
Status: | Published |
Publisher: | IOP Publishing |
Identification Number: | 10.1088/2399-6528/ac4d39 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:183238 |