Journal of Physical Chemistry B, Vol.110, No.7, 3158-3163, 2006
Improved computation of sum frequency generation spectrum of the surface of water
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.