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Issue 34, 2016
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Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

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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.

Graphical abstract: Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

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Publication details

The article was received on 23 May 2016, accepted on 08 Aug 2016 and first published on 08 Aug 2016


Article type: Paper
DOI: 10.1039/C6CP03534E
Citation: Phys. Chem. Chem. Phys., 2016,18, 24006-24014
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    Biradical character in the ground state of [Mn@Si12]+: a DFT and CASPT2 study

    V. Arcisauskaite, D. Fijan, M. Spivak, C. D. Graaf and J. E. McGrady, Phys. Chem. Chem. Phys., 2016, 18, 24006
    DOI: 10.1039/C6CP03534E

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