Ab initio interaction potential of methane and carbon dioxide: Calculation of second-virial coefficient

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

M. Aghaie ¹ , F. Naderi ² , A. Menatian ³

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تاریخ دریافت : 1393/02/05 تاریخ پذیرش : 1393/02/05 تاریخ انتشار : 1392/01/12

کلید واژه: B3LYP method, DFT, Second virial coefficient, Carbon dioxide, Methane interaction,

چکیده مقاله :

An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s parameters over the range of temperatures of interest.