Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy

Carravetta, Vincenzo ; Söderström, Johan ; de Brito, Arnaldo Naves ; Öhrwall, Gunnar LU orcid ; Ågren, Hans ; Rubensson, Jan Erik ; Agåker, Marcus LU ; Ekholm, Victor LU ; Tokushima, Takashi LU orcid and Ghosh, Anirudha LU , et al. (2026) In Journal of Physical Chemistry B 130(24). p.6157-6166
Abstract

We present X-ray emission (XES) and absorption (XAS) spectra of the F– ion in aqueous solution, along with a theoretical analysis using combined ab initio quantum chemistry spectral calculations and quantum molecular dynamics simulations. The spectra are predicted to have a significantly different dependence on the distance between the anion and the oxygen atoms of water molecules in the first solvation shell. The XES spectrum shows a strong reconfiguration of emission line intensities, while the excitation energy of a resonance in the XAS spectrum is highly sensitive to this distance. Comparisons with the recorded XES and XAS spectra yield predicted F–O distances that agree with 2.7 Å. Two weak features in the XES spectrum... (More)

We present X-ray emission (XES) and absorption (XAS) spectra of the F– ion in aqueous solution, along with a theoretical analysis using combined ab initio quantum chemistry spectral calculations and quantum molecular dynamics simulations. The spectra are predicted to have a significantly different dependence on the distance between the anion and the oxygen atoms of water molecules in the first solvation shell. The XES spectrum shows a strong reconfiguration of emission line intensities, while the excitation energy of a resonance in the XAS spectrum is highly sensitive to this distance. Comparisons with the recorded XES and XAS spectra yield predicted F–O distances that agree with 2.7 Å. Two weak features in the XES spectrum are identified as being due to interatomic radiative decay (IRD), thus proving a negative ion counterpart to the recently identified IRD process for the Na+ and Mg2+ cations in aqueous solution, with the difference that the IRD feature appears on opposite sides of the main ion emission in the two cases. Arguments are provided that the combination of X-ray emission and absorption, together with quantum spectral and molecular dynamics calculations, has much to offer for future studies of the structure and electronic properties of anionic solutions.

(Less)
Please use this url to cite or link to this publication:
author
; ; ; ; ; ; ; ; and , et al. (More)
; ; ; ; ; ; ; ; ; and (Less)
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Physical Chemistry B
volume
130
issue
24
pages
10 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:105042059897
  • pmid:42258759
ISSN
1520-6106
DOI
10.1021/acs.jpcb.6c01881
language
English
LU publication?
yes
id
6b0cdb2f-4f06-490f-a7d7-93fc754ca85d
date added to LUP
2026-07-02 13:41:31
date last changed
2026-07-03 03:14:42
@article{6b0cdb2f-4f06-490f-a7d7-93fc754ca85d,
  abstract     = {{<p>We present X-ray emission (XES) and absorption (XAS) spectra of the F<sup>–</sup> ion in aqueous solution, along with a theoretical analysis using combined ab initio quantum chemistry spectral calculations and quantum molecular dynamics simulations. The spectra are predicted to have a significantly different dependence on the distance between the anion and the oxygen atoms of water molecules in the first solvation shell. The XES spectrum shows a strong reconfiguration of emission line intensities, while the excitation energy of a resonance in the XAS spectrum is highly sensitive to this distance. Comparisons with the recorded XES and XAS spectra yield predicted F–O distances that agree with 2.7 Å. Two weak features in the XES spectrum are identified as being due to interatomic radiative decay (IRD), thus proving a negative ion counterpart to the recently identified IRD process for the Na<sup>+</sup> and Mg<sup>2+</sup> cations in aqueous solution, with the difference that the IRD feature appears on opposite sides of the main ion emission in the two cases. Arguments are provided that the combination of X-ray emission and absorption, together with quantum spectral and molecular dynamics calculations, has much to offer for future studies of the structure and electronic properties of anionic solutions.</p>}},
  author       = {{Carravetta, Vincenzo and Söderström, Johan and de Brito, Arnaldo Naves and Öhrwall, Gunnar and Ågren, Hans and Rubensson, Jan Erik and Agåker, Marcus and Ekholm, Victor and Tokushima, Takashi and Ghosh, Anirudha and Björneholm, Olle}},
  issn         = {{1520-6106}},
  language     = {{eng}},
  number       = {{24}},
  pages        = {{6157--6166}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Physical Chemistry B}},
  title        = {{Structure of Fluoride Anion Aqueous Solution Derived from X-ray Spectroscopy}},
  url          = {{http://dx.doi.org/10.1021/acs.jpcb.6c01881}},
  doi          = {{10.1021/acs.jpcb.6c01881}},
  volume       = {{130}},
  year         = {{2026}},
}