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Article

“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

by 1 and 1,2,*
1
Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, Department of Chemistry, Paderborn University, Warburger Str. 100, 33098 Paderborn, Germany
2
Paderborn Center for Parallel Computing and Institute for Lightweight Design, Paderborn University, Warburger Str. 100, D-33098 Paderborn, Germany
*
Author to whom correspondence should be addressed.
Academic Editors: Martin Brehm and M. Natália D.S. Cordeiro
Molecules 2020, 25(17), 3939; https://doi.org/10.3390/molecules25173939
Received: 8 July 2020 / Revised: 23 August 2020 / Accepted: 25 August 2020 / Published: 28 August 2020
(This article belongs to the Special Issue Describing Bulk Phase Effects with Ab Initio Methods)
In the present work, we provide an electronic structure based method for the “on-the-fly” determination 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 polarizability 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. View Full-Text
Keywords: vSFG; air-water interface; on-the-fly; AIMD vSFG; air-water interface; on-the-fly; AIMD
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MDPI and ACS Style

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. https://doi.org/10.3390/molecules25173939

AMA Style

Ojha D, Kühne TD. “On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules. 2020; 25(17):3939. https://doi.org/10.3390/molecules25173939

Chicago/Turabian Style

Ojha, Deepak, and Thomas D. Kühne 2020. "“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface" Molecules 25, no. 17: 3939. https://doi.org/10.3390/molecules25173939

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