[Published online Journal of Computer Chemistry, Japan Vol.15, 53-54, by J-STAGE]
<Title:> 軟X線分光法による炭酸水溶液の電子状態と構造
<Author(s):> 西田 尚大, 堀川 裕加, 徳島 高, 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 carbonate in the liquid phase at the oxygen K-edge. Structure sampling as a cluster model was performed from a snapshot of the first principles molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. Theoretical XES spectra for CO32- and HCO3– were well reproduced experimentally and that for H2CO3 was predicted.
<Keywords:> Soft X-ray absorption spectroscopy, soft X-ray emission spectroscopy, carbonate, DFT, meta-dynamics method
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0030/_article/-char/ja/
<Title:> 軟X線分光法による炭酸水溶液の電子状態と構造
<Author(s):> 西田 尚大, 堀川 裕加, 徳島 高, 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 carbonate in the liquid phase at the oxygen K-edge. Structure sampling as a cluster model was performed from a snapshot of the first principles molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. Theoretical XES spectra for CO32- and HCO3– were well reproduced experimentally and that for H2CO3 was predicted.
<Keywords:> Soft X-ray absorption spectroscopy, soft X-ray emission spectroscopy, carbonate, DFT, meta-dynamics method
<URL:> https://www.jstage.jst.go.jp/article/jccj/15/3/15_2016-0030/_article/-char/ja/
