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Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study

Lietard, Aude; Verlet, Jan R.R.; Slimak, Stephen; Jordan, Kenneth D.

Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study Thumbnail


Authors

Aude Lietard

Stephen Slimak

Kenneth D. Jordan



Abstract

The low-energy electron-scattering resonances of pyrene were characterized using experimental and computational methods. Experimentally, a two-dimensional photoelectron imaging of the pyrene anion was used to probe the dynamics of resonances over the first 4 eV of the continuum. Computationally, the energies and character of the anion states were determined using equation-of-motion coupled cluster calculations, while taking specific care to avoid the collapse onto discretized continuum levels, and an application of the pairing theorem. Our results are in good agreement with the predictions of electron-scattering calculations that include an offset and with the pyrene anion absorption spectrum in a glass matrix. Taken together, we offer an assignment of the first five electronic resonances of pyrene. Some of the population in the lowest-energy 2B1u resonance was observed to decay to the ground electronic state of the anion, while all other resonances decay by a direct autodetachment. The astronomical relevance of a ground-state electron capture proceeding via a low-energy resonance in pyrene is discussed.

Citation

Lietard, A., Verlet, J. R., Slimak, S., & Jordan, K. D. (2021). Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study. The Journal of Physical Chemistry A, 125(32), 7004-7013. https://doi.org/10.1021/acs.jpca.1c05586

Journal Article Type Article
Online Publication Date Aug 9, 2021
Publication Date 2021
Deposit Date Aug 26, 2021
Publicly Available Date Aug 9, 2022
Journal The Journal of Physical Chemistry A
Print ISSN 1089-5639
Electronic ISSN 1520-5215
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 125
Issue 32
Pages 7004-7013
DOI https://doi.org/10.1021/acs.jpca.1c05586
Public URL https://durham-repository.worktribe.com/output/1243021

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.1c05586





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