[Published online Journal of Computer Chemistry, Japan Vol.14, 209-210, by J-STAGE]
<Title:> TD DFT法によるOHBAの吸光・発光スペクトルの理論的研究
<Author(s):> 新井 健文, 長岡 伸一, 長嶋 雲兵, 寺前 裕之
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> We have studied the first excited state of o-hydoroxybenzaldehyde with TD DFT calculations. We have attempted systematic calculations to select a proper functional to describe the correlation between the absorption and emission spectra and the Hammett’s σ values. The results with XAB95 functional are considered to be near the experimental results of the emission spectra.
<Keywords:> o-hydroxybenzaldehyde, OHBA, Time-dependent density functional theory, TDDFT, Proton transfer
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0061/_article/-char/ja/
<Title:> TD DFT法によるOHBAの吸光・発光スペクトルの理論的研究
<Author(s):> 新井 健文, 長岡 伸一, 長嶋 雲兵, 寺前 裕之
<Corresponding author E-Mill:> teramae(at)gmail.com
<Abstract:> We have studied the first excited state of o-hydoroxybenzaldehyde with TD DFT calculations. We have attempted systematic calculations to select a proper functional to describe the correlation between the absorption and emission spectra and the Hammett’s σ values. The results with XAB95 functional are considered to be near the experimental results of the emission spectra.
<Keywords:> o-hydroxybenzaldehyde, OHBA, Time-dependent density functional theory, TDDFT, Proton transfer
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/6/14_2015-0061/_article/-char/ja/
