Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study

Abstract The valence photoelectron spectra (PES) of gas-phase aminobenzoic acids (meta-, ortho- and para-isomers) were measured using synchrotron radiation and calculated from first principles using Density Functional Theory (DFT) with popular hybrid exchange-correlation functionals and many-body perturbation theory using the perturbative one-shot (G0W0) and eigenvalue self-consistent (GnW0) approaches within the GW approximation. The vibrational structures and line shapes found in the PES were modeled using Time-Dependent DFT. Theory can reproduce the experimental results very well. The photoelectron-photoion coincidence spectra of the ortho- and para-isomers were also measured. They reveal interesting differences in the fragmentation patterns and the influence of metastable states at the onset of fragmentation.

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Publication Details

Journal
Journal of Physics B Atomic Molecular and Optical Physics
Published
2024-10-06
DOI
https://doi.org/10.1088/1361-6455/ad83b0
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
0.00

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Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study

A. Kivimäki, Marko Huttula, Lassi Pihlava, Edwin Kukk et al.
Journal of Physics B Atomic Molecular and Optical Physics
Advanced Chemical Physics Studies
article

Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study

A. Kivimäki, Marko Huttula, Lassi Pihlava, Edwin Kukk, Abdul Rahman Abid, Onni Veteläinen, Morsal Babayan, M. Alatalo, Minna Patanen, Samuli Urpelainen
article en

Abstract

Abstract The valence photoelectron spectra (PES) of gas-phase aminobenzoic acids (meta-, ortho- and para-isomers) were measured using synchrotron radiation and calculated from first principles using Density Functional Theory (DFT) with popular hybrid exchange-correlation functionals and many-body perturbation theory using the perturbative one-shot (G0W0) and eigenvalue self-consistent (GnW0) approaches within the GW approximation. The vibrational structures and line shapes found in the PES were modeled using Time-Dependent DFT. Theory can reproduce the experimental results very well. The photoelectron-photoion coincidence spectra of the ortho- and para-isomers were also measured. They reveal interesting differences in the fragmentation patterns and the influence of metastable states at the onset of fragmentation.

Journal of Physics B Atomic Molecular and Optical PhysicsVol. 57(22)
University of Turku (FI), Lund University (SE), MAX IV Laboratory (SE), University of Oulu (FI)
CALIPSOplus, VINNOVA, Svenska Forskningsrådet Formas, Academy of Finland, Vetenskapsrådet, Väisälän Rahasto, H2020 Marie Skłodowska-Curie Actions
Openalex Percentile: Top 84%
Advanced Chemical Physics Studies
DOISourceOpenAlex
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Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study — A. Kivimäki, Marko Huttula, et al. · Journal of Physics B Atomic Molecular and Optical Physics (2024) | TGRS Research Map | TGRS