Abstract
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.
| Original language | English |
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| Pages (from-to) | 3158-3163 |
| Number of pages | 6 |
| Journal | Journal of Physical Chemistry B |
| Volume | 110 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - 2006 Feb 23 |