Toward computation of bulk quadrupolar signals in vibrational sum frequency generation spectroscopy

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26 Citations (Scopus)

Abstract

Theoretical expressions for the bulk quadrupolar contributions in the vibrational sum frequency generation (SFG) spectra are presented for computational purposes. The quadrupolar terms, consisting of resonant and nonresonant components to the infrared frequency, are described by the energy representation and the time-dependent representation, which are extension of our previous SFG theories [A. Morita and J.T. Hynes, Chem. Phys. 258 (2000) 371, J. Phys. Chem. B 106 (2002) 673]. The present formulas are readily incorporated in molecular dynamics calculations of the bulk SFG signals as well as the surface signals.

Original languageEnglish
Pages (from-to)361-366
Number of pages6
JournalChemical Physics Letters
Volume398
Issue number4-6
DOIs
Publication statusPublished - 2004 Nov 11
Externally publishedYes

ASJC Scopus subject areas

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

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