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Article

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Published version

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2014

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/54504

Computational Approach to the Study of Thermal Spin Crossover Phenomena

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http://dx.doi.org/10.1063/1.4875695

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, T 1/2, is estimated for different compounds.

Subject

Metalls de transició, Termodinàmica, Simulació per ordinador, Spin (Física nuclear), Entropia

Subject (English)

Transition metals, Thermodynamics, Computer simulation, Nuclear spin, Entropy

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

RUDAVSKYI, Andrii, et al. Computational Approach to the Study of Thermal Spin Crossover Phenomena. Journal of Chemical Physics. 2014. Vol. 140, num. 184318-1-184318-8. ISSN 0021-9606. [consulted: 18 of August of 2026]. Available at: https://hdl.handle.net/2445/54504

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