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Magnetochemistry 2017, 3(4), 31; doi:10.3390/magnetochemistry3040031

The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme

Mechanical and Aerospace Engineering, The George Washington University, Washington, DC 20052, USA
Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA
Institut für Theoretische Physik, TU Bergakademie Freiberg, 09596 Freiberg, Germany
Department of Physics, The University of Texas at El Paso, El Paso, TX 79968, USA
Author to whom correspondence should be addressed.
Received: 14 September 2017 / Revised: 10 October 2017 / Accepted: 12 October 2017 / Published: 17 October 2017
(This article belongs to the Special Issue Transition Metal Magnetism)
View Full-Text   |   Download PDF [536 KB, uploaded 17 October 2017]   |  


Without self-interaction corrections or the use of hybrid functionals, approximations to the density-functional theory (DFT) often favor intermediate spin systems over high-spin systems. In this paper, we apply the recently proposed Fermi–Löwdin-orbital self-interaction corrected density functional formalism to a simple tetra-coordinated Fe(II)-porphyrin molecule and show that the energetic orderings of the S = 1 and S = 2 spin states are changed qualitatively relative to the results of Generalized Gradient Approximation (developed by Perdew, Burke, and Ernzerhof, PBE-GGA) and Local Density Approximation (developed by Perdew and Wang, PW92-LDA). Because the energetics, associated with changes in total spin, are small, we have also calculated the second-order spin–orbit energies and the zero-point vibrational energies to determine whether such corrections could be important in metal-substituted porphins. Our results find that the size of the spin–orbit and vibrational corrections to the energy orderings are small compared to the changes due to the self-interaction correction. Spin dependencies in the Infrared (IR)/Raman spectra and the zero-field splittings are provided as a possible means for identifying the spin in porphyrins containing Fe(II). View Full-Text
Keywords: self-interaction correction; density functional theory; iron porphyrin; low-lying state self-interaction correction; density functional theory; iron porphyrin; low-lying state

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Kao, D.-Y.; Pederson, M.R.; Hahn, T.; Baruah, T.; Liebing, S.; Kortus, J. The Role of Self-Interaction Corrections, Vibrations, and Spin-Orbit in Determining the Ground Spin State in a Simple Heme. Magnetochemistry 2017, 3, 31.

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