Ojha, D.; Kühne, T.D. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules2020, 25, 3939.
Ojha, D.; Kühne, T.D. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules 2020, 25, 3939.
Ojha, D.; Kühne, T.D. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules2020, 25, 3939.
Ojha, D.; Kühne, T.D. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules 2020, 25, 3939.
Abstract
In the present work, we provide an electronic structure based method for the “on-the-fly” deter- mination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polar- izability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.
Chemistry and Materials Science, Theoretical Chemistry
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