kth.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Hydrogen bond effects in multimode nuclear dynamics of acetic acid observed via resonant x-ray scattering
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-4792-9525
Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden.;Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-1671-8298
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
Show others and affiliations
2021 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 154, no 21, article id 214304Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AIP Publishing , 2021. Vol. 154, no 21, article id 214304
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:kth:diva-300870DOI: 10.1063/5.0049966ISI: 000686561400001PubMedID: 34240997Scopus ID: 2-s2.0-85107779737OAI: oai:DiVA.org:kth-300870DiVA, id: diva2:1590509
Note

QC 20210902

Available from: 2021-09-02 Created: 2021-09-02 Last updated: 2022-06-25Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records

Savchenko, ViktoriiaBrumboiu, Iulia E.Norman, PatrickGel'mukhanov, FarisKimberg, Victor

Search in DiVA

By author/editor
Savchenko, ViktoriiaBrumboiu, Iulia E.Norman, PatrickPietzsch, AnnetteGel'mukhanov, FarisKimberg, Victor
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Chemical Physics
Atom and Molecular Physics and Optics

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 72 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf