Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy

Hilary M. Chase, Shunli Chen, Li Fu, Mary Alice Upshur, Benjamin Rudshteyn, Regan J. Thomson, Hong Fei Wang, Victor S. Batista, Franz M. Geiger*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Inferring molecular orientations from vibrational sum frequency generation (SFG) spectra is challenging in polarization combinations that result in low signal intensities, or when the local point group symmetry approximation fails. While combining experiments with density functional theory (DFT) could overcome this problem, the scope of the combined method has yet to be established. Here, we assess its feasibility of determining the distributions of molecular orientations for one monobasic ester, two epoxides and three alcohols at the vapor/fused silica interface. We find that molecular orientations of nonlocal vibrational modes cannot be determined using polarization-resolved SFG measurements alone.

Original languageEnglish (US)
Pages (from-to)199-204
Number of pages6
JournalChemical Physics Letters
Volume683
DOIs
StatePublished - Sep 1 2017

Keywords

  • DFT calculations
  • Interfaces
  • Orientation analysis
  • Sum frequency generation

ASJC Scopus subject areas

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

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