Autor segons l'article: Broer, R. Havenith, R.W.A. De Graaf, C. Sousa, C. Rudavskyi, A.
Departament: Química Física i Inorgànica
Resum: The key parameters associated to the thermally induced spin crossover process have been calculated for a series of Fe(II) complexes with mono-, bi-, and tridentate ligands. Combination of density functional theory calculations for the geometries and for normal vibrational modes, and highly correlated wave function methods for the energies, allows us to accurately compute the entropy variation associated to the spin transition and the zero-point corrected energy difference between the low- and high-spin states. From these values, the transition temperature, T1/2, is estimated for different compounds.
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Paraula clau altres idiomes: Spin-crossover phenomena Highly correlated Entropy variation Energy differences Physics Computational approach
ISSN: 0021-9606
Volum de revista: 140
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4875695
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1063/1.4875695
Entitat: Universitat Rovira i Virgili.
Any de publicació de la revista: 2014
Repositori URV