On the solvation model and infrared spectroscopy of liquid water

Chemical Physics Letters(2022)

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摘要
•A D3-DFT cluster-type model chemistry with- and without solvation is used to study IR spectroscopy.•Once dressed, the method largely eliminates spurious peaks that appear in the gas-phase IR water spectrum.•The minimum cluster size required to mimic the IR spectrum is 15 water molecules.•The method shows an equal or even slightly superior performance to existing MD studies for water.
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关键词
Stark broadening,Line profiles,Atomic data
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