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Thermodynamic properties of water from combined quantum and statistical mechanics in the temperature range from 273.16 to 423.15 K

Krienke, Hartmut ; Schmeer, Georg ; Strasser, Andrea


A combined integral equation and quantum mechanical method, the so-called RISM–SCF method, is used to develop a self consistent effective potential model to describe pure liquid water in accordance with thermodynamic properties like chemical potential or entropy over a wide range of temperature and pressure. Since the thermodynamic excess properties calculated with the SSOZ equation are extremely ...


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