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

Author

Química Física i Inorgànica, Universitat Rovira i Virgili, Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E., Química Física i Inorgànica, Universitat Rovira i Virgili, and Arcisauskaite, Vaida; Fijan, Domagoj; Spivak, Mariano; de Graaf, Coen; McGrady, John E.

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.

Published
2016

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