Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study
Veteläinen, Onni; Babayan, Morsal; Abid, Abdul Rahman; Kukk, Edwin; Pihlava, Lassi; Urpelainen, Samuli; Huttula, Marko; Kivimäki, Antti; Alatalo, Matti; Patanen, Minna (2024-10-14)
Avaa tiedosto
Sisältö avataan julkiseksi: 14.10.2025
Veteläinen, Onni
Babayan, Morsal
Abid, Abdul Rahman
Kukk, Edwin
Pihlava, Lassi
Urpelainen, Samuli
Huttula, Marko
Kivimäki, Antti
Alatalo, Matti
Patanen, Minna
Institute of physics publishing
14.10.2024
Onni Veteläinen et al 2024 J. Phys. B: At. Mol. Opt. Phys. 57 225101
https://creativecommons.org/licenses/by-nc-nd/4.0/
This Accepted Manuscript is available for reuse under a CC BY-NC-ND licence after the 12 month embargo period provided that all the terms of the licence are adhered to.
https://creativecommons.org/licenses/by-nc-nd/4.0/
This Accepted Manuscript is available for reuse under a CC BY-NC-ND licence after the 12 month embargo period provided that all the terms of the licence are adhered to.
https://creativecommons.org/licenses/by-nc-nd/4.0/
Julkaisun pysyvä osoite on
https://urn.fi/URN:NBN:fi:oulu-202410306523
https://urn.fi/URN:NBN:fi:oulu-202410306523
Tiivistelmä
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.
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.
Kokoelmat
- Avoin saatavuus [34966]