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Investigation of a new mean temperature-dependent potential energy function for methane and its use for the prediction of transport properties
, Article Molecular Physics ; Volume 105, Issue 10 , 2007 , Pages 1453-1463 ; 00268976 (ISSN) ; Parsafar, G. A ; Goharshadi, E. K ; Sharif University of Technology
2007
Abstract
In this work an improved mean potential energy function for the interaction of an isolated pair of methane is obtained, from which the non-equilibrium properties of methane at zero pressure limit are calculated, accurately. The potential energy function of 21 different fixed orientations of (CH4)2 dimer has been obtained via the coupled cluster method. In order to obtain a mean potential energy function, the Boltzmann-average of the obtained potentials of the selected fixed orientations has been used. Unlike the full potential energy surface with the angle-dependent, the parameters of the mean potential are found to be temperature-dependent. The mean potential energy function is fitted well...