【摘 要】
：
The vibrational spectrums of both isolated and crystalized aniline and acetanilide molecules are investigated using DFT method.The vibrational spectrums of isolated acetanilide(ACN)molecular obtained
【机 构】
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Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technolo
【出 处】
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The 15th ICQC International Congress of Quantum Chemistry(第1
论文部分内容阅读
The vibrational spectrums of both isolated and crystalized aniline and acetanilide molecules are investigated using DFT method.The vibrational spectrums of isolated acetanilide(ACN)molecular obtained using X3LYP and PBE functionals are firstly compared to verify the accuracy of the adopted method.
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