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
西田尚大, 金井清二, 徳島高, 堀川裕加, 高橋修
J. Comput. Chem. Jpn., 2015, 14, 60-62.
DOI : 10.2477/jccj.2015-0026

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.