Improved computation of sum frequency generation spectrum of the surface of water

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

The infrared-visible sum frequency generation (SFG) spectrum of the surface of water was calculated with significantly improved accuracy via the time-dependent formalism we have recently proposed. The revisions include molecular modeling of the OH stretching region, sampling statistics, and a treatment of boundary conditions. The calculated spectra show good agreement with recent experiments, allowing a detailed comparison and analysis.

Original languageEnglish
Pages (from-to)3158-3163
Number of pages6
JournalJournal of Physical Chemistry B
Volume110
Issue number7
DOIs
Publication statusPublished - 2006 Feb 23
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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