[Published online Journal of Computer Chemistry, Japan Vol.14, 206-208, by J-STAGE]
<Title:> 比較的大きな分子に対する内殻二重正孔分光
<Author(s):> 高橋 修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> The ionization energies of single, double, and triple core-hole (SCH, DCH, and TCH) states were calculated for three isomers of aminophenol with the framework of density functional theory. Our calculated single core-hole ionization potentials were consistent with experiment and the previous theoretical values. Core-ionization energies via complex processes were also estimated. The difference of relaxation energy of two-site DCH (tsDCH) states can be visualized using Wagner plots. We found that the electron density of π orbitals on benzene ring are relaxed to core-vacancy sites at N,O tsDCH state.
<Keywords:> oft X-ray spectroscopy, double-core-hole state, X-ray free electron laser, DFT, Wagner plot
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0057/_article/-char/ja/
<Title:> 比較的大きな分子に対する内殻二重正孔分光
<Author(s):> 高橋 修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> The ionization energies of single, double, and triple core-hole (SCH, DCH, and TCH) states were calculated for three isomers of aminophenol with the framework of density functional theory. Our calculated single core-hole ionization potentials were consistent with experiment and the previous theoretical values. Core-ionization energies via complex processes were also estimated. The difference of relaxation energy of two-site DCH (tsDCH) states can be visualized using Wagner plots. We found that the electron density of π orbitals on benzene ring are relaxed to core-vacancy sites at N,O tsDCH state.
<Keywords:> oft X-ray spectroscopy, double-core-hole state, X-ray free electron laser, DFT, Wagner plot
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0057/_article/-char/ja/
