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- W2498588192 abstract "本文利用太赫兹时域光谱技术测量了室温条件下无水L-天冬酰胺与L- 天冬酰胺一水合物的光谱特征,发现二者存在显著的差异,并利用太赫兹时域光谱技术实时检测L-天冬酰胺一水合物受热脱水的动态过程. 结果表明太赫兹波对晶体结构变化、含结晶水状况以及分子间弱相互作用敏感. 结合差示扫描量热法与热重分析联用、傅里叶变换红外光谱、粉末X射线衍射等多种技术分别从热学性质、分子振动等方面进行了表征,进一步确认了太赫兹实验结果的可靠性. 采用基于密度泛函理论(DFT)的第一性原理平面波赝势方法,结合广义梯度近似(GGA)下的PBE交换-关联泛函,对L-天冬酰胺一水合物进行模拟计算,对实验所得太赫兹光谱与分子结构以及相互作用间的关系进行了讨论分析." @default.
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- W2498588192 date "2014-01-01" @default.
- W2498588192 modified "2023-10-14" @default.
- W2498588192 title "Terahertz study of L-asparagine and its monohydrate" @default.
- W2498588192 doi "https://doi.org/10.7498/aps.63.133203" @default.
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