局部結構對液態水震動的影響：INM分析

Abstract

在這篇論文中，我們將運用分子動力模擬(MD simulation)與瞬間正則模分析研究水分子的振動行為。此外，我們使用voronoi分析及氫鍵狀態分析的方法來探討局部區域結構對水分子振動行為的影響。 我們的結果顯示，隨著水分子的voronoi asphericities增加，在水分子的彎曲運動頻譜(bending spectra)與伸縮運動頻譜(stretching spectra)分別有藍位移與紅位移的現象。水分子的氫鍵狀態不同也會影響液態水的振動行為。

In this thesis, we study the intermolecular and intramolecular vibrations of liquid water through molecular dynamics(MD) simulation and the instantaneous normal mode (INM) analysis. In addition, we use voronoi polyhedra(VP) analysis and hydrogen bond configuration analysis to study the local-structure effects on vibrations of water molecules. My results indicate that a blue shift and a red shift are found in the bending and the stretching spectra of liquid water, respectively, when the voronoi asphericities of water molecules increase. Different H-bond configurations of water molecules actually influence both intermolecular and intramolecular vibrations of liquid water.