Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study

Identificador:  imarina:5131636

Handle: https://hdl.handle.net/20.500.11797/imarina5131636

Autors:  Arcisauskaite, V; Fijan, D; Spivak, M; de Graaf, C; McGrady, JE

Resum:
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.