標題: Local structural effects on intermolecular vibrations in liquid water: The instantaneous-normal-mode analysis
作者: Tsai, K. H.
Wu, Ten-Ming
電子物理學系
Department of Electrophysics
關鍵字: H-bond;instantaneous normal modes;Raman spectrum;Voronoi polyhedron
公開日期: 2008
摘要: Currently, the designations for the low-frequency vibrational spectrum of liquid watrer are still diversified. In this paper, the water molecules simulated by the SPC/E model are classified into subensembles, characterized by their local structures, which are specified in two different ways: the geometry of Voronoi polyhedron or the H-bond configuration. Using the instantaneous normal mode (INM) analysis for these subensembles, we investigate the effects of local structure on the low-frequency INM spectrum of liquid water. From the contributions of these subensembles to the translational INM spectrum, our results provide insights into the geometric effects of local structure and the H-bond configuration on intermolecular vibrations in liquid water.
URI: http://hdl.handle.net/11536/30287
ISBN: 978-0-7354-0501-1
ISSN: 0094-243X
期刊: COMPLEX SYSTEMS
Volume: 982
起始頁: 410
結束頁: 413
顯示於類別:會議論文