Author, as appears in the article.: Broer, R. Havenith, R.W.A. De Graaf, C. Sousa, C. Rudavskyi, A.
Department: Química Física i Inorgànica
Abstract: 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.
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Keyword in other language: Spin-crossover phenomena Highly correlated Entropy variation Energy differences Physics Computational approach
ISSN: 0021-9606
Journal volume: 140
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: http://scitation.aip.org/content/aip/journal/jcp/140/18/10.1063/1.4875695
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1063/1.4875695
Entity: Universitat Rovira i Virgili.
Journal publication year: 2014
Repositori URV