Vibration Spectrum Calculation Method for Solid Organic Crystals by Spectral Analysis Method

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.