Autor según el artículo: Broer, R. Havenith, R.W.A. De Graaf, C. Sousa, C. Rudavskyi, A.
Departamento: Química Física i Inorgànica
Resumen: 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.
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Palabra clave otro idioma: Spin-crossover phenomena Highly correlated Entropy variation Energy differences Physics Computational approach
ISSN: 0021-9606
Volumen de revista: 140
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4875695
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1063/1.4875695
Entidad: Universitat Rovira i Virgili.
Año de publicación de la revista: 2014
Repositori URV