Physics – Atomic and Molecular Clusters
Scientific paper
2011-03-21
Physics
Atomic and Molecular Clusters
Scientific paper
Recent data have determined that the structure of the high pressure $\epsilon$ phase of solid oxygen consists of clusters composed of four O$_2$ molecules. This finding has opened the question about the nature of the intermolecular interactions within the molecular oxygen tetramer. We use multiconfigurational ab initio calculations to obtain an adequate characterization of the ground singlet state of (O$_2$)$_4$ which is compatible with the non magnetic character of the $\epsilon$ phase. In contrast to previous suggestions implying chemical bonding, we show that (O$_2$)$_4$ is a van der Waals like cluster where exchange interactions preferentially stabilize the singlet state. However, as the cluster shrinks, there is an extra stabilization due to many-body interactions that yields a significant softening of the repulsive wall. We show that this short range behavior is a key issue for the understanding of the structure of $\epsilon$-oxygen.
Bartolomei Massimiliano
Campos-Martínez José
Carmona-Novillo Estela
Hernández Marta. I.
Hernández-Lamoneda Ramón
No associations
LandOfFree
The Molecular Oxygen Tetramer: Intermolecular Interactions and Implications for the $ε$ Solid Phase does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with The Molecular Oxygen Tetramer: Intermolecular Interactions and Implications for the $ε$ Solid Phase, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The Molecular Oxygen Tetramer: Intermolecular Interactions and Implications for the $ε$ Solid Phase will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-322948