合作与环境表征液态水的低激发态光谱
Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water
摘要：
用子系统含时密度泛函理论分析了液态水的光谱。我们对几个重要的（迄今为止难以捉摸的）特征提供了简单的解释。由于每个水分子周围的无序环境，液体的联合态密度比蒸汽的要宽得多。这导致了Urbach尾的红移。由第一溶剂化壳层提供的限制效应是第一吸收峰与蒸气相比发生蓝移的原因。此外，我们还描述了多体激子效应。这些极大地影响了低频下的光谱权重，对折射率的贡献很小但很大。
英文摘要：
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each water molecule, the joint density of states of the liquid is much broader than that of the vapor. This results in a red shifted Urbach tail. Confinement effects provided by the first solvation shell are responsible for the blue shift of the first absorption peak compared to the vapor. In addition, we also characterize many-body excitonic effects. These dramatically affect the spectral weights at low frequencies, contributing to the refractive index by a small but significant amount.
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