58421 20210121114544.0 doi 10.1016/j.jmr.2015.03.010 sideral 90287 ART-2015-90287 eng (orcid)0000-0003-3449-4929 Alonso, P.J. Universidad de Zaragoza Magnetic properties of a Kramers doublet. An univocal bridge between experimental results and theoretical predictions 2015 Access copy available to the general public Unrestricted The magnetic response of a Kramers doublet is analysed in a general case taking into account only the formal properties derived from time reversal operation. It leads to a definition of a matrix G (gyromagnetic matrix) whose expression depends on the chosen reference frame and on the Kramers conjugate basis used to describe the physical system. It is shown that there exists a reference frame and a suitable Kramers conjugate basis that gives a diagonal form for the G-matrix with all non-null elements having the same sign. A detailed procedure for obtaining this canonical expression of G is presented when the electronic structure of the KD is known regardless the level of the used theory. This procedure provides a univocal way to compare the theoretical predictions with the experimental results obtained from a complete set of magnetic experiments. In this way the problems arising from ambiguities in the g-tensor definition are overcome. This procedure is extended to find a spin- Hamiltonian suitable for describing the magnetic behaviour of a pair of weakly coupled Kramers systems in the multispin scheme when the interaction between the two moieties as well as the individual Zeeman interaction are small enough as compared with ligand field splitting. Explicit relations between the physical interaction and the parameters of such a spin- Hamiltonian are also obtained. info:eu-repo/grantAgreement/ES/DGA/B18 info:eu-repo/grantAgreement/ES/MINECO/MAT2011-23861 info:eu-repo/semantics/openAccess by-nc-nd http://creativecommons.org/licenses/by-nc-nd/3.0/es/ 2.889 2015 BIOCHEMICAL RESEARCH METHODS 29 / 77 = 0.377 2015 Q2 T2 SPECTROSCOPY 11 / 43 = 0.256 2015 Q2 T1 PHYSICS, ATOMIC, MOLECULAR & CHEMICAL 10 / 35 = 0.286 2015 Q2 T1 1.111 2015 Biophysics 2015 Q1 Condensed Matter Physics 2015 Q1 Nuclear and High Energy Physics 2015 Q2 Biochemistry 2015 Q2 info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion (orcid)0000-0002-5406-3280 Martínez, J.I. Universidad de Zaragoza 2003 395 Universidad de Zaragoza Dpto. Física Materia Condensa. Área Física Materia Condensada 255 (2015), 1-14 J. magn. reson. JOURNAL OF MAGNETIC RESONANCE 1090-7807 625182 http://zaguan.unizar.es/record/58421/files/texto_completo.pdf Postprint 69046 http://zaguan.unizar.es/record/58421/files/texto_completo.jpg?subformat=icon icon Postprint oai:zaguan.unizar.es:58421 articulos driver 2021-01-21-11:18:09 ARTICLE