Determination of the potential energy function of CF4-CF4 via the inversion of reduced viscosity collision integrals at zero pressure

被引:10
作者
Goharshadi, EK [1 ]
Abbaspour, M [1 ]
Morsali, A [1 ]
机构
[1] Ferdowsi Univ, Dept Chem, Mashhad 91779, Iran
关键词
D O I
10.1021/ie0300272
中图分类号
TQ [化学工业];
学科分类号
0817 [化学工程与技术];
摘要
The potential energy function of carbon tetrafluoride has been determined via the inversion of reduced viscosity collision integrals at corresponding states and zero pressure and fitted to obtain an analytical potential form. A comparison of the potential with the recently determined potential by means of ab initio molecular orbital calculations at the MP2/6-31+G(3d) level of theory has been included. The interaction potential energy from the inversion procedure reproduces, within experimental error, the viscosity, self-diffusion coefficient, and second virial coefficient of carbon tetrafluoride over a wide temperature range. We have also derived very accurate equations for the viscosity, self-diffusion coefficient, and second virial coefficient of carbon tetrafluoride in a more extended temperature range than those of previous ones.
引用
收藏
页码:2256 / 2261
页数:6
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