Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O4 molecular units

The ab initio molecular dynamics was performed toinvestigate the noncollinear magnetism of a system with an evolving atomic structure. As such, application to liquid oxygen provides a picture in which the large majority of colliding O2 molecules assume structural and magnetic configurations which closely resemble those in the O4 molecule. Formation of truly long-living molecular O4 units also occurs but involves a considerably smaller fraction of O2 molecules.