Vibrational spectrum at a water surface: A hybrid quantum mechanics/molecular mechanics molecular dynamics approach

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25 Citations (Scopus)

Abstract

A hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulation is applied to the calculation of surface orientational structure and vibrational spectrum (second-order nonlinear susceptibility) at the vapor/water interface for the first time. The surface orientational structure of the QM water molecules is consistent with the previous MD studies, and the calculated susceptibility reproduces the experimentally reported one, supporting the previous results using the classical force field MD simulation. The present QM/MM MD simulation also demonstrates that the positive sign of the imaginary part of the second-order nonlinear susceptibility at the lower hydrogen bonding OH frequency region originates not from individual molecular orientational structure, but from cooperative electronic structure through the hydrogen bonding network.

Original languageEnglish
Article number124107
JournalJournal of Physics Condensed Matter
Volume24
Issue number12
DOIs
Publication statusPublished - 2012 Mar 28

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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