Local structural effects on intermolecular vibrations in liquid water: The instantaneous-normal-mode analysis

K. H. Tsai*, Ten-Ming Wu

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

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.

Original languageEnglish
Title of host publicationComplex Systems - 5th International Workshop on Complex Systems
Pages410-413
Number of pages4
DOIs
StatePublished - 14 Mar 2008
Event5th International Workshop on Complex Systems - Sendai, Japan
Duration: 25 Sep 200728 Sep 2007

Publication series

NameAIP Conference Proceedings
Volume982
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference5th International Workshop on Complex Systems
CountryJapan
CitySendai
Period25/09/0728/09/07

Keywords

  • H-bond
  • Instantaneous normal modes
  • Raman spectram
  • Voronoi polyhedron

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