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

Lietard, Aude and Verlet, Jan R. R. and Slimak, Stephen and Jordan, Kenneth D. (2021) 'Temporary Anion Resonances of Pyrene: A 2D Photoelectron Imaging and Computational Study.', The Journal of Physical Chemistry A, 125 (32). pp. 7004-7013.

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.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1021/acs.jpca.1c05586
Publisher 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
Date accepted:No date available
Date deposited:26 August 2021
Date of first online publication:09 August 2021
Date first made open access:09 August 2022

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