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

Ojha D, Kühne TD (2020)

Publication Type: Journal article

Publication year: 2020

Journal

Molecules MDPI

Book Volume: 25

Article Number: 3939

Journal Issue: 17

DOI: 10.3390/molecules25173939

Abstract

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.

Involved external institutions

Universität Paderborn DE Germany (DE)

How to cite

APA:

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

MLA:

Ojha, Deepak, and Thomas D. Kühne. "“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface." Molecules 25.17 (2020).

BibTeX: Download