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.

我们通过经典分子动力学模拟模拟液态水的振动强耦合（VSC）和振动超强耦合（V-USC）。当腔模与液态水的 OH 伸缩模共振耦合时，红外光谱显示出不对称的拉比分裂。根据腔模的频率，下极化子（LP）相对于上极化子（UP）可以被抑制或增强。此外，虽然在VSC或V-USC下水的静态特性和平移扩散没有改变，但我们确实发现H ₂ O分子的取向自相关函数发生了改变，特别是在V-USC下，这可能在地面中发挥作用。 -国家化学。