Estimation of second virial coefficients for rare gases in thermodynamic views
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
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کلید واژه: Rare gases, Lennard – Jones Potential, Virial coefficient,
چکیده مقاله :
Using the Gaussian 2003 software and MP2/ 6311 ++ G** method for He: He, Ne:Ne andMP2/6-31G method for Ar: Ar, Kr: Kr and HF/STO-3G method for Xe: Xe, the optimizedinteraction energies between two like atoms of rare gases (He, Ne, Ar, Kr and Xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the Lennard Jones equation . In addition, the second virialcoefficient of each rare gas was calculated upon the appropriate equations of statisticalthermodynamics. The resultent coefficients were comparable with those are available in theliterature.
