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

Veteläinen, Onni ; Babayan, Morsal ; Rahman Abid, Abdul ; Kukk, Edwin ; Pihlava, Lassi ; Urpelainen, Samuli LU ; Huttula, Marko ; Kivimäki, Antti LU ; Alatalo, Matti and Patanen, Minna (2024) In Journal of Physics B: Atomic, Molecular and Optical Physics 57(22).
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... (More)

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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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
aminobenzoic acid, DFT, electron—ion coincidences, Green’s function, mass spectroscopy, PES, valence
in
Journal of Physics B: Atomic, Molecular and Optical Physics
volume
57
issue
22
article number
225101
publisher
IOP Publishing
external identifiers
  • scopus:85207332057
ISSN
0953-4075
DOI
10.1088/1361-6455/ad83b0
language
English
LU publication?
yes
id
ca59e309-e199-452a-b016-bf0e41dd97b6
date added to LUP
2024-12-03 15:01:43
date last changed
2025-04-04 15:00:37
@article{ca59e309-e199-452a-b016-bf0e41dd97b6,
  abstract     = {{<p>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.</p>}},
  author       = {{Veteläinen, Onni and Babayan, Morsal and Rahman Abid, Abdul and Kukk, Edwin and Pihlava, Lassi and Urpelainen, Samuli and Huttula, Marko and Kivimäki, Antti and Alatalo, Matti and Patanen, Minna}},
  issn         = {{0953-4075}},
  keywords     = {{aminobenzoic acid; DFT; electron—ion coincidences; Green’s function; mass spectroscopy; PES; valence}},
  language     = {{eng}},
  number       = {{22}},
  publisher    = {{IOP Publishing}},
  series       = {{Journal of Physics B: Atomic, Molecular and Optical Physics}},
  title        = {{Valence photoelectron spectra of aminobenzoic acid molecules : a combined theoretical and experimental study}},
  url          = {{http://dx.doi.org/10.1088/1361-6455/ad83b0}},
  doi          = {{10.1088/1361-6455/ad83b0}},
  volume       = {{57}},
  year         = {{2024}},
}