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

作者：Arcisauskaite Vaida; Fijan Domagoj; Spivak Mariano; de Graaf Coen; McGrady John E

来源：Physical Chemistry Chemical Physics, 2016, 18(34): 24006-24014.

DOI：10.1039/c6cp03534e

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@Si-12](+). Unlike isoelectronic Cr@Si-12, 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.

• 出版日期2016-9-14