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

الموضوعات : Journal of Physical & Theoretical Chemistry

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

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تاريخ الإرسال : 25 الجمعة , جمادى الثانية, 1435 تاريخ التأكيد : 25 الجمعة , جمادى الثانية, 1435 تاريخ الإصدار : 20 الإثنين , جمادى الأولى, 1434

الکلمات المفتاحية: B3LYP method, DFT, Second virial coefficient, Carbon dioxide, Methane interaction,

ملخص المقالة :

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.