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Slimani A, Yu X, Muraoka A, et al. Reparametrization approach of DFT functionals based on the equilibrium temperature of spin-crossover compounds. J Phys Chem A. 2014;118(39):9005-12doi: 10.1021/jp501943h.
Slimani, A., Yu, X., Muraoka, A., Boukheddaden, K., & Yamashita, K. (2014). Reparametrization approach of DFT functionals based on the equilibrium temperature of spin-crossover compounds. The journal of physical chemistry. A, 118(39), 9005-12. https://doi.org/10.1021/jp501943h
Slimani, Ahmed, et al. "Reparametrization approach of DFT functionals based on the equilibrium temperature of spin-crossover compounds." The journal of physical chemistry. A vol. 118,39 (2014): 9005-12. doi: https://doi.org/10.1021/jp501943h
Slimani A, Yu X, Muraoka A, Boukheddaden K, Yamashita K. Reparametrization approach of DFT functionals based on the equilibrium temperature of spin-crossover compounds. J Phys Chem A. 2014 Oct 02;118(39):9005-12. doi: 10.1021/jp501943h. Epub 2014 Aug 11. PMID: 25083752.
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J Phys Chem A. 2014 Oct 02;118(39):9005-12. doi: 10.1021/jp501943h. Epub 2014 Aug 11.

Reparametrization approach of DFT functionals based on the equilibrium temperature of spin-crossover compounds.

The journal of physical chemistry. A

Ahmed Slimani, Xuefang Yu, Azusa Muraoka, Kamel Boukheddaden, Koichi Yamashita

Affiliations

  1. Department of Chemical System Engineering, The University of Tokyo , 7-3-1 Hongo, Bunkyo-Ku, Tokyo 113-8656, Japan.

PMID: 25083752 DOI: 10.1021/jp501943h

Abstract

The required approach to investigate the electronic properties of spin-crossover (SCO) compounds needs to be able to provide a reliable estimate of high-spin/low-spin (HS/LS) energy gaps while retaining an accurate and efficient computation of the ground-state energy. We propose a reparametrization approach of the density functional theory (DFT) functionals to adjust the exact exchange admixture that governs the HS/LS energy splitting. Through the investigation of the thermodynamic properties of two typical SCO compounds, we demonstrate that the computed equilibrium temperature depends linearly, like the HS/LS energy gap, on the coefficient of the exact exchange admixture. We show that by taking the experimental value of the equilibrium temperature of the studied SCO compound as a reference, different hybrid functionals converge to comparable and realistic HS/LS energy gaps as well as enthalpy and entropy differences that agree well with the prior experimental investigations.

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