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

Abstract

An interaction potential at different orientation for the CH4 and CO2 complex was derived at the<br />B3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on some<br />molecular geometries. The complete basis set limit of the interaction energies were fitted to wellknown<br />analytical functions. To determine the second virial coefficients B, U(r) is used to obtain the<br />model's parameters over the range of temperatures of interest.