Exploring the Scaling Factors for Infrared Modes of PANHs – A Case Study on Cationic 3‐Azafluoranthene⋅+ and Protonated 3‐Azafluoranthene**

Author:

Schleier Domenik12ORCID,Kamer Jerry1ORCID,Martens Jonathan3ORCID,Berden Giel3ORCID,Oomens Jos34ORCID,Bouwman Jordy567ORCID

Affiliation:

1. Laboratory for Astrophysics, Leiden Observatory University Leiden Einsteinweg 55 2333 CA Leiden, The Netherlands

2. Lehrstuhl Technische Thermodynamik Fakultät für Maschinenbau Universität Paderborn Warburger Str. 100 33098 Paderborn Germany

3. Institute for Molecules and Materials, FELIX Laboratory Radboud University Nijmegen Toernooiveld 7 6525 ED Nijmegen, The Netherlands

4. University of Amsterdam 1098 XH Amsterdam The Netherlands

5. Laboratory for Atmospheric and Space Physics University of Colorado Boulder, Colorado 80303 USA

6. Department of Chemistry University of Colorado Boulder, Colorado 80309 USA

7. Institute for Modeling Plasma Atmospheres and Cosmic Dust (IMPACT), NASA/SSERVI Boulder, Colorado 80309 USA

Abstract

AbstractInfrared (IR) emission bands by interstellar polycyclic aromatic hydrocarbons (PAHs) and polycyclic aromatic nitrogen heterocycles (PANHs) are observed towards a large variety of interstellar objects and offer detailed insights into the chemistry and physics of the interstellar medium. The analysis of the emission bands, and thus the interpretation of the molecular characteristics of the carriers, heavily relies on the use of density functional theory (DFT) calculated IR spectra. However, there are significant challenges in accurately predicting the experimental IR band positions, particularly for PANH emission vibrational modes around 6 μm. In this work, we present gas‐phase mid‐infrared (mid‐IR) spectra of cationic 3‐azafluoranthene (3AF+) and protonated 3‐azafluoranthene (3AFH+) to investigate their experimental IR band positions in relation to DFT calculated bands. The experimental spectra are compared to DFT simulated spectra, where different approaches were followed to correct for anharmonicities. The best agreement is achieved by scaling frequencies of modes with large nitrogen displacements with a different factor. Even though our findings might be limited to a small number of PANH structures, they indicate, that nitrogen atom incorporation needs to be accounted for by carefully adjusting the corresponding scaling factors while computing IR spectra of PANHs on DFT level.

Publisher

Wiley

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