Journal article
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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(Preview, Version of record, pdf, 2.8MB, Terms of use)
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- Publisher copy:
- 10.1039/c6cp03534e
Authors
- Publisher:
- Royal Society of Chemistry
- Journal:
- Physical Chemistry Chemical Physics : PCCP More from this journal
- Volume:
- 18
- Issue:
- 34
- Pages:
- 24006-24014
- Publication date:
- 2016-08-08
- Acceptance date:
- 2016-08-08
- DOI:
- EISSN:
-
1463-9084
- ISSN:
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1463-9076
- Pmid:
-
27524177
- Language:
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English
- Keywords:
- Pubs id:
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pubs:638800
- UUID:
-
uuid:ac4c98df-9625-4a2d-ad69-bc2eeef4ec1b
- Local pid:
-
pubs:638800
- Source identifiers:
-
638800
- Deposit date:
-
2016-10-31
Terms of use
- Copyright holder:
- Arcisauskaite et al
- Copyright date:
- 2016
- Notes:
- This is an Open Access Article. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
- Licence:
- CC Attribution (CC BY)
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