Intermolecular Interaction Potentials of CH₄-Ne Complex Calculated with Local Density Approximation Methods

The intermolecular interactions potentials for two configurations of CH₄-Ne complex are calculated with local density approximation methods in the frame of density functional theory. It is found that the calculated potentials have two minima when the distance between the carbon atom of CH₄ and the Ne atom takes R = 5.80 a.u. and 6.20 a.u. for both the two configurations. For the edge configuration, the corresponding depth of the potential is 0.0669536 eV and 0.0671416 eV. For the face configuration, the corresponding depth of the potential is 0.0737956 eV and 0.0645506 eV. The global minimum occurs at R = 5.80 a.u. for the face configuration with a depth of the potential 0.0737956 eV. The depths of our calculation are in better agreement with the experimental data than the quantum chemical calculation approach, while the position of minimum potential for our calculation is underestimated.