Molecular Interaction Dependence of Liquid Acetic acid and Methyl Formate

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  • NISHIDA Naohiro
    Department of Chemistry, Hiroshima University, Higashi-Hiroshima, 739-8526, Japan
  • KANAI Seiji
    Department of Chemistry, Hiroshima University, Higashi-Hiroshima, 739-8526, Japan
  • TOKUSHIMA Takashi
    RIKEN SPring-8 Center, Sayo-cho, Sayo, Hyogo, 679-5148, Japan
  • HORIKAWA Yuka
    Department of Physics and Information Science, Yamaguchi University, Yamaguchi, 753-0841, Japan
  • TAKAHASHI Osamu
    Institute for Sustainable Science and Development, Hiroshima University, Higashi-Hiroshima, 739-8526, Japan

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  • 液体状態における酢酸，ギ酸メチルの分子間相互作用依存性
  • エキタイ ジョウタイ ニオケル サクサン ギサン メチル ノ ブンシカン ソウゴ サヨウ イゾンセイ

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We performed theoretically to reproduce site-selective X-ray emission spectroscopy (XES) spectra of acetic acid and methyl formate in the liquid phase at two oxygen K-edge (OC=O and OOH,OCH3) to observe the intermolecular interaction dependence of XES spectra. Structure sampling as a cluster model was performed from a snapshot of molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. We found that theoretical XES spectra were well reproduced experimentally.

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