Saita, K, Nix, MGD and Shalashilin, DV (2013) Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method. Physical Chemistry Chemical Physics, 15 (38). pp. 16227-16235. ISSN 1463-9076
Abstract
We report the first results of ab initio multiconfigurational Ehrenfest simulations of pyrrole photodynamics. We note that, in addition to the two intersections of 11A2 and 11B1 states with the ground state 11A1, which are known to be responsible for N–H bond fission, another intersection between the 12A2 and 12B1 states of the resulting molecular radical becomes important after the departure of the H atom. This intersection, which is effectively between the two lowest electronic states of the pyrrolyl radical, may play a significant role in explaining the branching ratio between the two states observed experimentally. The exchange of population between the two states of pyrrolyl occurs on a longer scale than that of N–H bond fission.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © Royal Society of Chemistry 2013. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
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: | 11 Aug 2016 10:26 |
Last Modified: | 11 Aug 2016 10:26 |
Published Version: | https://dx.doi.org/10.1039/c3cp51199e |
Status: | Published |
Publisher: | Royal Society of Chemistry |
Identification Number: | 10.1039/c3cp51199e |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:88796 |