Title : On the Jahn-Teller effects of B4+ molecule
Abstract:
The symmetry and stability of B4+ molecule are investigated by employing state-of-the-art double-hybrid density functionals. Three stable geometries, stemmed from the Jahn-Teller effects of title molecule at Td geometry, are optimized at the same level of theory. Meanwhile, the symmetry and stability of B4+ molecule are studied based on group theory. It is found that Td symmetry of B4+ is shifted to lower symmetries due to Jahn-Teller effects. Possible electronic states of these geometries are ruled out through decomposition and direct product of group, which are in good agreement with the results of density functional theory. Therefore, it is believed that Jahn-Teller effects of B4+ molecule at Td geometry are quite obvious
