以瞬間正則模分析水的拉曼光譜:偶極感應交互作用

Abstract

我們以瞬間正則模的方法計算水在偶極感應下的拉曼光譜，在此方法，每個瞬間正則模對polarizability anisotropy INM spectrum 的貢獻權重不一。此論文中，計算了每個模的權重因子。我們也藉由比較分子動力模擬方法而得的拉曼光譜來討論此方法所得的結果。 另一方面，也探究了水的低頻譜的緣由。低頻譜的微觀來由還未有一致的論點。此論文使用Voronoi多面體分析來研究局部結構對水的拉曼光譜的影響。雖然結果並不夠清楚來辨識局部結構對水拉曼光譜的影響，但新的方法(Voronoi多面體分析應用於水的拉曼光譜)已被探究。

We have calculated the Raman spectrum of liquid water in dipole-induced-dipole interaction in terms of instantaneous normal mode method. In this method, polarizability anisotropy INM spectrum is calculated with each INM weighted differently, where 'INM' is abbreviated from 'instantaneous normal mode'. In this thesis, the weighting factor of each INM is calculated. We also discuss the results of Raman spectrum in INM method by comparing with those obtained by the MD simulation. On the other hand, the origin of the low-frequency spectrum of water is also studied. Designations for the origin of the low-frequency spectrum from microscopic point of view are still not determined. In this thesis, the Voronoi polyhedral analyses are used for investigating the effect of local structure on Raman spectrum of liquid water. Although the results are not clear enough to identify the effect of local structures in Raman spectrum of liquid water, new approach (VP analyses on Raman spectrum) has been studied.