期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 110, 期 7, 页码 3158-3163出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp058155m
关键词
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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.
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