First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
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DOI: 10.1103/physrevb.99.205123
Abstract: An accurate ab initio theory of the H-bond structure of liquid water requires a high-level exchange correlation approximation from density functional theory. Based on the liquid structures modeled by ab initio molecular dynamics by using… read more here.
Keywords: infrared spectrum; liquid water; water; study infrared ... See more keywords