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.
Morita
Akihiro
A
Department of Computational Molecular Science, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan. amorita@ims.ac.jp