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The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations
Computational and Theoretical Chemistry ( IF 2.8 ) Pub Date : 2019-09-26 , DOI: 10.1016/j.comptc.2019.112603
Wen-Peng Wang , Qi-Jun Liu , Fu-Sheng Liu , Zheng-Tang Liu

The structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.



中文翻译:

通过色散校正密度泛函理论计算对高能化合物DMNA进行高压研究

通过色散校正密度泛函理论(DFT-D)计算,研究了高达15 GPa的典型高能化合物DMNA的结构和振动性能。在环境条件下计算出的晶体结构和振动光谱与先前的实验和量子化学计算非常吻合。此外,还在高压下检查了晶格参数,分子几何形状,分子间紧密接触和拉曼光谱。尽管提出了各向异性可压缩性和键角的细微变化,但在我们的压力范围内没有观察到相变的迹象。

更新日期:2019-09-26
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