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

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