Freiburg 2024 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 3: Novel Spectroscopies

MO 3.6: Vortrag

Montag, 11. März 2024, 18:15–18:30, HS 1015

Exploring the scaling factors for infrared modes of polycyclic aromatic nitrogen heterocycles — •Domenik Schleier^1,2, Jerry Kamer¹, Jonathan Martens³, Giel Berden³, Jos Oomens^3,4, and Jordy Bouwman^5,6,7 — ¹Leiden Observatory, Leiden, The Netherlands — ²Uni Paderborn, Paderborn, Germany — ³FELIX Laboratory, Nijmegen, The Netherlands — ⁴University of Amsterdam, Amsterdam, The Netherlands — ⁵Laboratory for Atmospheric and Space Physics, Boulder, USA — ⁶Department of Chemistry, Boulder, USA — ⁷Institute for Modeling Plasma, Atmospheres and Cosmic Dust, Boulder, USA

Infrared (IR) emission bands by interstellar Polycyclic Aromatic Hydrocarbons (PAHs) offer detailed insights into the chemistry and physics of the interstellar medium. It has been suggested that hetero atom substituted species such as Polycyclic Aromatic Nitrogen Heterocycles (PANHs) also contribute to the aromatic IR emission bands. 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 and its protonated congener to investigate their experimental IR band positions in relation to DFT calculated bands.

Keywords: Inrared Spectroscopy; Gas-phase; Cations; Density Functional Theory; Polycyclic Aromatic Hydrocarbons