Vibrational spectrum of PETN investigated in terahertz range

Kaijun Mu; Jun He; Xue Jiang; Weiwei Li; Ruishu Feng; Liangliang Zhang; Qingli Zhou; Cunlin Zhang

doi:10.1117/12.760130

4 January 2008 Vibrational spectrum of PETN investigated in terahertz range

Kaijun Mu, Jun He, Xue Jiang, Weiwei Li, Ruishu Feng, Liangliang Zhang, Qingli Zhou, Cunlin Zhang

Proceedings Volume 6840, Terahertz Photonics; 68400I (2008) https://doi.org/10.1117/12.760130
Event: Photonics Asia 2007, 2007, Beijing, China

Abstract

Although the experimental solid-state terahertz (THz) spectrum (0.2-2.5THz) of the high explosive petaerythritol tetranitrate (PETN, C₅H₈N₄O₁₂) has been presented previously, till now, the theoretical analysis of its THz spectrum is few reported before. In this paper, we used solid-state density functional theory (DFT) calculation to simulate the vibrational spectrum of PETN in THz range. The DFT calculations were performed using DMol³ (version 4.0). Solid-state DFT, employing the BP density functional, can be able to reproduce the experimentally observed solid-state structure and low-frequency vibrational motions, and final simulated spectrum has a good-to-excellent agreement with experimental THz spectrum. In order to observe more THz spectrum details of PETN, we increased the frequency-domain resolution. Furthermore, we also have obtained the refractive index, absorption coefficient of this sample by THz time-domain spectroscopy.

Citation Download Citation

Kaijun Mu, Jun He, Xue Jiang, Weiwei Li, Ruishu Feng, Liangliang Zhang, Qingli Zhou, and Cunlin Zhang "Vibrational spectrum of PETN investigated in terahertz range", Proc. SPIE 6840, Terahertz Photonics, 68400I (4 January 2008); https://doi.org/10.1117/12.760130

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