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Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering

Savchenko, Viktoriia ; Ekholm, Victor LU ; Brumboiu, Iulia Emilia ; Norman, Patrick ; Pietzsch, Annette LU ; Föhlisch, Alexander ; Rubensson, Jan Erik ; Gråsjö, Johan ; Björneholm, Olle LU and Såthe, Conny LU , et al. (2021) In Journal of Chemical Physics 154(21).
Abstract

A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and... (More)

A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and that this bond formation sufficiently alters the RIXS spectra, allowing us to trace these effects directly from the experiment. Multimode vibrational dynamics is accounted for in our simulations by using a hybrid time-dependent stationary approach for the quantum nuclear wave packet simulations, showing the important role it plays in RIXS.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
154
issue
21
article number
214304
publisher
American Institute of Physics (AIP)
external identifiers
  • pmid:34240997
  • scopus:85107779737
ISSN
0021-9606
DOI
10.1063/5.0049966
language
English
LU publication?
yes
id
424985ac-caf8-41dc-8fdc-550de6bab93f
date added to LUP
2021-06-28 10:24:35
date last changed
2024-06-15 13:01:54
@article{424985ac-caf8-41dc-8fdc-550de6bab93f,
  abstract     = {{<p>A theoretical and experimental study of the gas phase and liquid acetic acid based on resonant inelastic x-ray scattering (RIXS) spectroscopy is presented. We combine and compare different levels of theory for an isolated molecule for a comprehensive analysis, including electronic and vibrational degrees of freedom. The excitation energy scan over the oxygen K-edge absorption reveals nuclear dynamic effects in the core-excited and final electronic states. The theoretical simulations for the monomer and two different forms of the dimer are compared against high-resolution experimental data for pure liquid acetic acid. We show that the theoretical model based on a dimer describes the hydrogen bond formation in the liquid phase well and that this bond formation sufficiently alters the RIXS spectra, allowing us to trace these effects directly from the experiment. Multimode vibrational dynamics is accounted for in our simulations by using a hybrid time-dependent stationary approach for the quantum nuclear wave packet simulations, showing the important role it plays in RIXS. </p>}},
  author       = {{Savchenko, Viktoriia and Ekholm, Victor and Brumboiu, Iulia Emilia and Norman, Patrick and Pietzsch, Annette and Föhlisch, Alexander and Rubensson, Jan Erik and Gråsjö, Johan and Björneholm, Olle and Såthe, Conny and Dong, Minjie and Schmitt, Thorsten and McNally, Daniel and Lu, Xingye and Krasnov, Pavel and Polyutov, Sergey P. and Gel'mukhanov, Faris and Odelius, Michael and Kimberg, Victor}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{06}},
  number       = {{21}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering}},
  url          = {{http://dx.doi.org/10.1063/5.0049966}},
  doi          = {{10.1063/5.0049966}},
  volume       = {{154}},
  year         = {{2021}},
}