Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

“On-the-fly” calculation of the Vibrational Sum-frequency Generation Spectrum at the Air-water Interface

Version 1 : Received: 8 July 2020 / Approved: 15 July 2020 / Online: 15 July 2020 (10:25:31 CEST)

A peer-reviewed article of this Preprint also exists.

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. Molecules 2020, 25, 3939.

Journal reference: Molecules 2020, 25, 3939
DOI: 10.3390/molecules25173939

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.

Subject Areas

Car-Parrinello molecular dynamics; ab-initio molecular dynamics; sum-frequency generation spectroscopy; maximally localized Wannier orbitals

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