Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Khaleghian ¹ , G.R. Ghashami ²

1 - -
2 - -

Received: 2015-03-18 Accepted : 2015-03-18 Published : 2015-04-01

Keywords: IPS, Second virial coefficient, BSSE, CPC, MP2,

Abstract :

To get a mole of a gas, it is necessary to calculate the intermolecular interaction. Theseintermolecular interactions can be depicted by drawing the potential energy of a pair molecule inrelation to the distance. The intermolecular potential energy surface in the mixtures of CH4-H2COgases from ab initio calculations has been explored. In ab initio calculations the basis setsuperposition error (BSSE) is important. This error can be eliminated to some extent by using thecounterpoise correction method (CPC). In this work ab initio calculation performed at the secondorderMoller-Plesset theory, MP2, with the 6-311+G(2df,2pd) basis set, for six relative orientations oftwo CH4- H2CO molecules as a function of CH4-H2CO separation distance. Then, the adjustableparameters of Buckingham potential energy function are fitted to the ab initio MP2/6-311+G(2df,2pd)interaction energies for six different orientations. Assuming a given set of parameters, we obtainedtheoretically second virial coefficients for CH4- H2CO system in different temperatures.