Author, as appears in the article.: De Graaf, C. ; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
Department: Química Física i Inorgànica
URV's Author/s: DE GRAAF , CORNELIS; Arcisauskaite, V. ; Fijan, D. ; Spivak, M.; McGrady, J.
Keywords: CASSCF/CASPT2 DFT
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.
Research group: Química Quàntica
Thematic Areas: Chemistry Química Química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1463-9076
Author identifier: 0000-0001-8114-6658; ; ; ;
Record's date: 2018-02-28
Last page: 24014
Journal volume: 18
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: http://pubs.rsc.org/en/Content/ArticleLanding/2016/CP/C6CP03534E#!divAbstract
Funding program: european; COST Action ECOSTBio; CM1305 altres; Grupos consolidados; 2014SGR199 plan; Excelencia; CTQ2014-51938-P altres; TMCS CDT; DF, EP/L015722/1 altres; EPSRC; JEM, VA, EP/K021435/1
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1039/C6CP03534E
Entity: Universitat Rovira i Virgili
Journal publication year: 2016
First page: 24006
Publication Type: Article Artículo Article
Repositori URV