XAS and RIXS study of acetic acid and methyl formate in liquid

16th International Conference on X-ray Absorption Fine Structure

Takahashi, O.^1 ; Nishida, N.^2 ; Kanai, S.^2 ; Horikawa, Y.^3,4 ; Tokushima, T.^4

Institute for Sustainable Sciences and Development, Hiroshima University, Japan^1

Department of Chemistry, Hiroshima University, Japan^2

Department of Physics and Information Science, Yamaguchi University, Japan^3

RIKEN SPring-8 Center, Japan^4

关键词: Core hole;    First-principle molecular dynamics;    Liquid Phase;    Methyl formate;    Photon energy;    X ray emission spectroscopy;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012040/pdf
DOI  :  10.1088/1742-6596/712/1/012040

来源: IOP

【 摘 要 】

Structure of acetic acid (AA) and methyl formate (MF) in the liquid phase is studied using X-ray absorption spectroscopy (XAS) and X-ray emission spectroscopy (XES) experimentally and theoretically. Two distinct XES spectra are observed by tuning photon energy for both molecules. Model structure in the liquid phase is constructed using the classical and first principle molecular dynamics simulations, and XES spectra are calculated using density functional theory. Calculated XES spectra are consistent with experimental ones. The effect of core-hole induced excited state molecular dynamics are discussed.