Interpretation of THz intensities of molecular crystals: the role of mixing between intermolecular and intramolecular vibrations
Interpretation of THz intensities of molecular crystals: the role of mixing between intermolecular and intramolecular vibrations
复制标题
分子晶体太赫兹强度的解释：分子间和分子内振动混合的作用
DOI：
10.1117/12.2575351
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Tani Masahiko
中科院分区：
文献类型：
--
作者：
Zhang Feng;Wang Hong-Wei;Tominaga Keisuke;Hayashi Michitoshi;Tani Masahiko
通过对丙氨酸的外消旋和对映体体系中THz模的定量讨论，考察了分子晶体的空间群对称性对THz选择规则的限制。我们还揭示了分子内振动在低频区的重要作用，这一点长期以来一直被忽视。尽管分子内振动对低频模的振动能量的贡献很小，但它们对确定红外强度是必不可少的。
Through a quantitative discussion of THz modes in the racemic and enantiomeric systems of alanine, we have examined the restriction on the THz selection rule imposed by the space-group symmetries of molecular crystals. We have also revealed an essential role of intramolecular vibrations in the low-frequency region, which has been ignored for long. Although the intramolecular vibrations make marginal contributions to the vibrational energies of the low-frequency modes, they are essential to determine the IR intensities.