Theoretical insight into the superexchange mechanism of coupling in f1-f1 system. The case of study Ce2(COT)3 compound

Eduardo Solis-Céspedes, Nicolás Montenegro-Pohlhammer, Dayán Páez-Hernández

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

3 Citas (Scopus)

Resumen

This work present a detailed theoretical determination of the spin-Hamiltonian parameters for Ce2(COT)3 molecule. A qualitative model to explain the origin of the small value of the Zero Field Splitting (ZFS) is developed concluding that, because of the symmetry reasons the spin orbit coupling (SOC) contribution to ZFS value is minimal and the value is the result only of dipole-dipole interaction. Magnetic susceptibility and g-factors are determined from the analysis of the magnetization matrices using different active spaces and the properties could be rationalized throughout the relationship between the monomer [Ce(COT)2] and bimetallic molecule. Finally a possible mechanism to explain the antiferromagnetic coupling of the magnetic moments of both centers is proposed using the states generated when 4fz3 and 5dz2 metal orbitals are included in the calculations. The active space employed in this point produce the best results at all levels of theory used in this work (CASSCF, MRCI + CIS and DDCIn n = 2, 3).

Idioma originalInglés
Páginas (desde-hasta)192-198
Número de páginas7
PublicaciónInorganica Chimica Acta
Volumen477
DOI
EstadoPublicada - 24 may 2018

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química inorgánica
  • Química de los materiales

Huella

Profundice en los temas de investigación de 'Theoretical insight into the superexchange mechanism of coupling in f<sup>1</sup>-f<sup>1</sup> system. The case of study Ce<sub>2</sub>(COT)<sub>3</sub> compound'. En conjunto forman una huella única.

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