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A one-parameter quantum cluster equilibrium approach
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DOI：10.1063/1.4759154.png)
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Abstract
En 中文
The established quantum cluster equilibrium approach is further developed in this work. The equations are reformulated to result in a one-parameter expression, i.e., with one of two empirical parameters eliminated. Instead of a parametrized constant mean field interaction we present two further approaches using temperature dependent mean field functions. The suggested functions are assessed by means of two test systems, namely hydrogen fluoride and water which are investigated concerning their liquid phase properties as well as the phenomenon of evaporation. The obtained thermodynamic data are compared with each other for the different mean field functions including the conventional approach as well as to experimental data. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4759154]
Keywords:
HYDROGEN-BOND NUMBER
TEMPERATURE-DEPENDENCE
COUPLED-CLUSTER
BASIS-SETS
QCE MODEL
LIQUID
WATER
FLUORIDE
METHANOL
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