"On-the-fly" calculation of the Vibrational Sum-frequency Generation\n Spectrum at the Air-water Interface

2020/06/25 by Deepak Ojha, Thomas D. Kühne, Ojha, Deepak +1 · 1 citation
Physics and Astronomy · Chemistry · #Spectroscopy and Quantum Chemical Studies #Spectroscopy and Laser Applications

paper · pdf · doi:10.48550/arxiv.2006.14557

Abstract

In the present work, we provide an electronic structure based method for the\n"on-the-fly" determination of vibrational sum frequency generation (v-SFG)\nspectra. The predictive power of this scheme is demonstrated at the air-water\ninterface. While the instantaneous fluctuations in dipole moment are obtained\nusing the maximally localized Wannier functions, the fluctuations in\npolarizability are approximated to be proportional to the second moment of\nWannier functions. The spectrum henceforth obtained captures the signatures of\nhydrogen bond stretching, bending, as well as low-frequency librational modes.\n

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