Cavity Molecular Dynamics Simulations of Liquid Water Under Vibrational Ultrastrong Coupling

Overview

Journal Proc Natl Acad Sci U S A

Specialty Science

Date 2020 Jul 19

PMID 32680967

Citations 15

Authors

Tao E Li

Joseph E Subotnik

Abraham Nitzan

Affiliations

Soon will be listed here.

Abstract

We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O-H stretch mode of liquid water, the infrared spectrum shows asymmetric Rabi splitting. The lower polariton (LP) may be suppressed or enhanced relative to the upper polariton (UP) depending on the frequency of the cavity mode. Moreover, although the static properties and the translational diffusion of water are not changed under VSC or V-USC, we do find the modification of the orientational autocorrelation function of HO molecules especially under V-USC, which could play a role in ground-state chemistry.

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