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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.
Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1039/c6cp03534e

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
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Grant:
Project CTQ2014-51938-P
Publisher:
Royal Society of Chemistry Publisher's website
Journal:
Physical Chemistry Chemical Physics : PCCP Journal website
Volume:
18
Issue:
34
Pages:
24006-24014
Publication date:
2016-08-08
Acceptance date:
2016-08-08
DOI:
EISSN:
1463-9084
ISSN:
1463-9076
Pmid:
27524177
Source identifiers:
638800
Language:
English
Keywords:
Pubs id:
pubs:638800
UUID:
uuid:ac4c98df-9625-4a2d-ad69-bc2eeef4ec1b
Local pid:
pubs:638800
Deposit date:
2016-10-31

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