Author, as appears in the article.: De Graaf, C. ; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
Department: Química Física i Inorgànica
URV's Author/s: DE GRAAF , CORNELIS; Spivak, M.; Vogiatzis, K. ; Cramer, C.; Gagliardi, L.
Keywords: uranium Quantum chemical characterization
Abstract: Multiconfigurational electronic structure theory calculations including spin¿orbit coupling effects were performed on four uranium-based single-molecule-magnets. Several quartet and doublet states were computed and the energy gaps between spin¿orbit states were then used to determine magnetic susceptibility curves. Trends in experimental magnetic susceptibility curves were well reproduced by the calculations, and key factors affecting performance were identified.
Thematic Areas: Chemistry Química Química
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1089-5639
Author identifier: 0000-0001-8114-6658; ; ; ;
Record's date: 2018-02-28
Last page: 1733
Journal volume: 121
Papper version: info:eu-repo/semantics/submittedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpca.6b10933
Funding program: altres; Grupos consolidados; 2014SGR199 plan; Excelencia; CTQ2014-51938-P altres; Award; DE-SC0008666 altres; Office of Basic Energy Sciences of the U.S. Department of Energy; USDOE/DESC002183
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1021/acs.jpca.6b10933
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
First page: 1726
Publication Type: Article Artículo Article
Repositori URV