Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 117, Issue 31, Pages 18324-18331Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.2009272117
Keywords
vibrational strong coupling; ultrastrong coupling; molecular dynamics; liquid water
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Funding
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0019397]
- US Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division
- Israel-US Binational Science Foundation [2014113]
- Vagelos Institute for Energy Science and Technology at the University of Pennsylvania
- National Energy Research Scientific Computing Center, a US Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
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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 H2O molecules especially under V-USC, which could play a role in ground-state chemistry.
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