To analyze the vibrational modes of water and methane in structure I gas hydrates, we constructed a 178-atom supercell with two small cages of type 5 12 and six large cages of type 5 12 6 2 . We applied the density functional theory method to simulate the vibrational spectrum and normal modes of methane hydrates. In accord with our previous studies, we confirmed that two groups of hydrogen bond (H-bond) peaks (at around 291 and 210 cm −1 ) in the translational bands come from two kinds of intermolecular H-bond vibrational modes. This is the first investigation of H-bond vibrations in methane hydrates. The partial modes of CH 4 were extracted. We found that the CH 4 phonons in the translational region are below 180 cm −1 so that the influence of methane on the H-bond is insignificant. We proposed a new method to decompose gas hydrates via direct application of terahertz radiation to the H-bonds. Herein, we confirm...

中文翻译：

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sI气体水合物中氢键振动的密度泛函理论研究

为了分析结构I气体水合物中水和甲烷的振动模式，我们构建了一个178个原子的超级电池，其中有两个5 5型小笼和6 12 5 2型大笼。我们应用密度泛函理论方法来模拟甲烷水合物的振动谱和正常模式。根据我们先前的研究，我们证实了平移带中的两组氢键（H键）峰（分别位于291和210 cm -1处）来自两种分子间的H键振动模式。这是对甲烷水合物中氢键振动的首次研究。提取CH 4的部分模式。我们发现，在平移区中的CH 4声子低于180 cm -1，因此甲烷对氢键的影响微不足道。我们提出了一种通过直接将太赫兹辐射应用于氢键来分解天然气水合物的新方法。在此，我们确认...