Journal of Computer Chemistry, Japan [No.2015-0026] Published online by J-STAGE<Title:> 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
<Author(s):> 西田 尚大, 金井 清二, 徳島 高, 堀川 裕加, 高橋 修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp<Abstract:> 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.
<Keywords:> XES spectrum, site selectivity, core-hole excited state, intermolecular interaction, MD simulation, cluster sampling
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0026/_article/-char/ja/