Molecular Interactions for Modeling of Oxygen System Using van der Waals Density Functional Approach

Abstract

We investigated oxygen molecular systems of T-type, X-type, and S-type using the method with van der Waals density functional and spin-polarization dependent gradient correction. In the S-type configuration, the magnetic interaction showed a characteristic behavior with respect to the structural parameter of the angle, θ, that is formed by the molecular axis and intermolecular axis. It was found that there was a range of θ in which the magnetic interaction vanished at short intermolecular distances.