Normal mode and experimental analysis of TNT Raman spectrum

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• 作者：Yuemin Liu^a ; ^{liu@me.msstate.edu} ; Richard Perkins^a ; Yucheng Liu^c ; Nianfeng Tzeng^b
• 关键词：TNT ; Explosives ; Raman spectrum ; Raman shift ; Normal mode ; Hybrid DFT methods
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 April 2017
• 年：2017
• 卷：1133
• 期：Complete
• 页码：217-225
• 全文大小：891 K
• 卷排序：1133

文摘

Characterization of a TNT Raman spectrum through experiments and DFT methods. Determination of the most dominant vibrations in the major Raman frequencies. Comparison of common DFT methods in capturing the Raman frequencies and intensities. Discussion of correlation energy, Raman scattering, and polarizability based on numerical results.