title: Biradical character in the ground state of [Mn@Si12](+): a DFT and CASPT2 study.
abstract: Both density functional theory and multi-configurational ab initio (CASPT2) calculations are used to explore the potential energy surface of the hexagonal prismatic cluster [Mn@Si12](+). Unlike isoelectronic Cr@Si12, the ground state is a biradical, with triplet and open-shell singlet states lying very close in energy. The results are discussed in the context of recent experimental studies using infra-red multiple photon dissociation spectroscopy and X-ray MCD spectroscopy.
authors.affiliation: Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK. john.mcgrady@chem.ox.ac.uk.
authors.forename: Vaida
authors.initials: V
authors.lastname: Arcisauskaite
authors.forename: Domagoj
authors.initials: D
authors.lastname: Fijan
authors.forename: Mariano
authors.initials: M
authors.lastname: Spivak
authors.forename: Coen de
authors.initials: Cd
authors.lastname: Graaf
authors.forename: John E
authors.initials: JE
authors.lastname: McGrady