XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions
(2017) In Journal of Electron Spectroscopy and Related Phenomena 220. p.96-100- Abstract
We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute-solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution.
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https://lup.lub.lu.se/record/5f430d67-db7b-4c8b-ba2a-f20a512bd86d
- author
- Nishida, Naohiro ; Horikawa, Yuka ; Tokushima, Takashi LU and Takahashi, Osamu
- publishing date
- 2017-10-01
- type
- Contribution to journal
- publication status
- published
- keywords
- Carbonate ion, DFT, pH, Soft X-ray absorption spectroscopy, Soft X-ray emission spectroscopy
- in
- Journal of Electron Spectroscopy and Related Phenomena
- volume
- 220
- pages
- 5 pages
- publisher
- Elsevier
- external identifiers
-
- scopus:85009260163
- ISSN
- 0368-2048
- DOI
- 10.1016/j.elspec.2016.12.006
- language
- English
- LU publication?
- no
- id
- 5f430d67-db7b-4c8b-ba2a-f20a512bd86d
- date added to LUP
- 2020-05-08 15:05:54
- date last changed
- 2022-04-18 22:33:06
@article{5f430d67-db7b-4c8b-ba2a-f20a512bd86d, abstract = {{<p>We perform theoretical calculations to reproduce the site-selective X-ray emission spectroscopy (XES) spectrum for carbonate and bicarbonate ions in aqueous solution at the oxygen K-edge. We perform structure sampling, and using an ab initio molecular dynamics simulation, we reproduce the solute-solvent model. Relative XES peak intensities with core-hole excited state molecular dynamics simulations are calculated using density functional theory. A comparison of several models shows that a cluster model with surrounding water can describe the experimental XES spectra, and these calculations provide electronic and molecular structure information in an aqueous solution.</p>}}, author = {{Nishida, Naohiro and Horikawa, Yuka and Tokushima, Takashi and Takahashi, Osamu}}, issn = {{0368-2048}}, keywords = {{Carbonate ion; DFT; pH; Soft X-ray absorption spectroscopy; Soft X-ray emission spectroscopy}}, language = {{eng}}, month = {{10}}, pages = {{96--100}}, publisher = {{Elsevier}}, series = {{Journal of Electron Spectroscopy and Related Phenomena}}, title = {{XAS and XES studies of carbonate and bicarbonate ions in aqueous solutions}}, url = {{http://dx.doi.org/10.1016/j.elspec.2016.12.006}}, doi = {{10.1016/j.elspec.2016.12.006}}, volume = {{220}}, year = {{2017}}, }