Recent progress in theoretical analysis of vibrational sum frequency generation spectroscopy

Akihiro Morita, Tatsuya Ishiyama

Research output: Contribution to journalReview articlepeer-review

101 Citations (Scopus)

Abstract

This article summarizes the computational analysis of the vibrational sum frequency generation (SFG) spectroscopy with molecular dynamics simulation. The analysis allows direct comparison of experimental SFG spectra and microscopic interface structure obtained by molecular simulation, and thereby obviates empirical fitting procedures of the observed spectra. In the theoretical formulation, the frequency-dependent nonlinear susceptibility of an interface is calculated in two ways, based on the energy representation and time-dependent representation. The application to aqueous interfaces revealed a number of new insights into the local structure of electrolyte interfaces and the interpretation of SFG spectroscopy.

Original languageEnglish
Pages (from-to)5801-5816
Number of pages16
JournalPhysical Chemistry Chemical Physics
Volume10
Issue number38
DOIs
Publication statusPublished - 2008 Oct 6

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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