[Published online Journal of Computer Chemistry, Japan Vol.16, 108-109, by J-STAGE]
<Title:> スペクトル解析法による固体有機結晶の振動スペクトル計算法
<Author(s):> 末永 太河, 高橋 修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> We performed MD calculations on chloroform and 1,3,5-triamino-2,4,6-trinitrobebzene (TATB) and further frequency analysis under high pressure. Peaks around 3000 cm-1 of chloroform uniformly blue shifted, but ones around 3000 cm-1 of TATB were red shifted. It was concluded that whether hydrogen bonds are formed or not greatly influences the shift of the peaks of the two stretching vibrations.
<Keywords:> Solid organic crystal, Spectral analysis, Chloroform, TATB
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0027/_article/-char/ja/
<Title:> スペクトル解析法による固体有機結晶の振動スペクトル計算法
<Author(s):> 末永 太河, 高橋 修
<Corresponding author E-Mill:> shu(at)hiroshima-u.ac.jp
<Abstract:> We performed MD calculations on chloroform and 1,3,5-triamino-2,4,6-trinitrobebzene (TATB) and further frequency analysis under high pressure. Peaks around 3000 cm-1 of chloroform uniformly blue shifted, but ones around 3000 cm-1 of TATB were red shifted. It was concluded that whether hydrogen bonds are formed or not greatly influences the shift of the peaks of the two stretching vibrations.
<Keywords:> Solid organic crystal, Spectral analysis, Chloroform, TATB
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/4/16_2017-0027/_article/-char/ja/
