pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy
(2020) In Chemical Physics Letters 738.- Abstract
In this work, X-ray absorption spectroscopy (XAS) and site-selective X-ray emission spectroscopy (XES) were used to measure the oxygen K-edge (OC=O,1s and OCO − ,1s) of oxalic acid, with theoretical calculations performed to reproduce the spectra observed. Structure sampling of a cluster model was performed using an ab initio molecular dynamics trajectory. Relative XES intensities from core-hole excited state dynamics simulations were calculated using density functional theory (DFT). It was found that the theoretical X-ray absorption and emission spectra well reproduced the experimental spectra and showed a resonant effect between COOH functional groups which is absent in monocarboxylic... (More)
In this work, X-ray absorption spectroscopy (XAS) and site-selective X-ray emission spectroscopy (XES) were used to measure the oxygen K-edge (OC=O,1s and OCO − ,1s) of oxalic acid, with theoretical calculations performed to reproduce the spectra observed. Structure sampling of a cluster model was performed using an ab initio molecular dynamics trajectory. Relative XES intensities from core-hole excited state dynamics simulations were calculated using density functional theory (DFT). It was found that the theoretical X-ray absorption and emission spectra well reproduced the experimental spectra and showed a resonant effect between COOH functional groups which is absent in monocarboxylic acids.
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- author
- Yamamura, Ryosuke ; Suenaga, Taiga ; Oura, Masaki ; Tokushima, Takashi LU and Takahashi, Osamu
- publishing date
- 2020-01-01
- type
- Contribution to journal
- publication status
- published
- in
- Chemical Physics Letters
- volume
- 738
- article number
- 136895
- publisher
- Elsevier
- external identifiers
-
- scopus:85074463878
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2019.136895
- language
- English
- LU publication?
- no
- id
- 9291fd01-2645-4af8-86bc-dfcaf9e6e8d0
- date added to LUP
- 2020-03-28 02:05:11
- date last changed
- 2022-04-18 21:34:47
@article{9291fd01-2645-4af8-86bc-dfcaf9e6e8d0, abstract = {{<p>In this work, X-ray absorption spectroscopy (XAS) and site-selective X-ray emission spectroscopy (XES) were used to measure the oxygen K-edge (O<sub>C=O,1s</sub> and O<sub>CO</sub> <sup>−</sup> <sub>,1s</sub>) of oxalic acid, with theoretical calculations performed to reproduce the spectra observed. Structure sampling of a cluster model was performed using an ab initio molecular dynamics trajectory. Relative XES intensities from core-hole excited state dynamics simulations were calculated using density functional theory (DFT). It was found that the theoretical X-ray absorption and emission spectra well reproduced the experimental spectra and showed a resonant effect between COOH functional groups which is absent in monocarboxylic acids.</p>}}, author = {{Yamamura, Ryosuke and Suenaga, Taiga and Oura, Masaki and Tokushima, Takashi and Takahashi, Osamu}}, issn = {{0009-2614}}, language = {{eng}}, month = {{01}}, publisher = {{Elsevier}}, series = {{Chemical Physics Letters}}, title = {{pH dependence of aqueous oxalic acid observed by X-ray absorption and emission spectroscopy}}, url = {{http://dx.doi.org/10.1016/j.cplett.2019.136895}}, doi = {{10.1016/j.cplett.2019.136895}}, volume = {{738}}, year = {{2020}}, }