The Infrared Spectrum of Pyrene Anion in the CH Stretching Region

07 February 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

In this work, we report the infrared spectrum of pyrene anion, measured using messenger tagging with up to three Ar atoms. We assign the spectrum using density functional theory and vibrational perturbation theory. We discuss our results in the context of computed and experimental spectra from the literature as well as recent observations from astronomical sources, showing that PAH anions could contribute to the strong infrared emission bands at 3.29 micrometers from carbon rich regions of space.

Keywords

Pyrene
polyaromatic hydrocarbons
astrochemistry

Supplementary materials

Title
Description
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Supporting Information
Description
Dependence of the Py-·Arn spectra on the number of Ar atoms, n; atomic coordinates of Py-; Comments on Intensity Problems in Vibrational Perturbation Theory
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Vibrational analysis
Description
Vibrational analysis
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