A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Valence photoelectron spectra of aminobenzoic acid molecules: a combined theoretical and experimental study
Tekijät: Veteläinen, Onni; Babayan, Morsal; Rahman, Abid Abdul; Kukk, Edwin; Pihlava, Lassi; Urpelainen, Samuli; Huttula, Marko; Kivimäki, Antti; Alatalo, Matti; Patanen, Minna
Kustantaja: IOP Publishing
Julkaisuvuosi: 2024
Journal: Journal of Physics B: Atomic, Molecular and Optical Physics
Tietokannassa oleva lehden nimi: Journal of Physics B: Atomic, Molecular and Optical Physics
Vuosikerta: 57
Aloitussivu: 225101
ISSN: 0953-4075
eISSN: 1361-6455
DOI: https://doi.org/10.1088/1361-6455/ad83b0
Verkko-osoite: http://doi.org/10.1088/1361-6455/ad83b0
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.
Julkaisussa olevat rahoitustiedot:
Research funded by H2020 Marie Skłodowska-Curie Actions (713606) | Research Council of Finland (326291) | CALIPSOplus (730872) | VINNOVA (2018-04969) | Svenska Forskningsrådet Formas (2019-02496) | Vetenskapsrådet (2018-07152)
