Quantum mechanics

Chemical physics

Autocorrelation

Statistics

Metallurgy

Materials science

Dynamics (music)

Infrared

Coupling (piping)

Atomic physics

Vibration

Molecule

Acoustics

Polariton

Thermodynamics

Physics

Organic chemistry

Mathematics

Optics

Molecular physics

Normal mode

Liquid water

Molecular dynamics

Condensed matter physics

Computational chemistry

Chemistry

Rotational–vibrational coupling

Molecular vibration

Proceedings of the National Academy of Sciences

We simulate vibrational strong (VSC) and 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 H$_2$O molecules especially under V-USC, which could play a role in ground-state chemistry.

Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling