Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 38, Pages 5801-5816Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b808110g
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Funding
- Next-Generation Supercomputer Project
- Nanoscience Program
- MEXT, Japan
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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.
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