First principle calculations of solid nitrobenzene under high pressure
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- 作者：Wen-Peng Wanga ; b ; Fu-Sheng Liua ; b ; fusheng_l@163.com" class="auth_mail" title="E-mail the corresponding author ; Qi-Jun Liua ; b ; Zheng-Tang Liuc
- 关键词：Nitrobenzene ; DFT ; High pressure
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 January 2016
- 年：2016
- 卷：1075
- 期：Complete
- 页码：98-103
- 全文大小：1253 K
文摘
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The structural properties of NB were investigated using the DFT calculations.
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Assignments of the vibrational modes were provided.
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Pressure effects on the geometries and unit cell parameters were examined.
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The calculated Raman spectra indicated a structural transformation around 7 GPa.