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 |