Next Article in Journal
SERS Detection of Penicillin G Using Magnetite Decorated with Gold Nanoparticles
Next Article in Special Issue
Magnetic Characterization of Chromium Intermediates in the Reduction of Chromium (VI) by Glutathione in Acidic Solutions
Previous Article in Journal
Characterization of Halogen Bonded Adducts in Solution by Advanced NMR Techniques
Previous Article in Special Issue
Mapping the Magnetic Anisotropy inside a Ni4 Cubane Spin Cluster Using Polarized Neutron Diffraction
Article Menu
Issue 4 (December) cover image

Export Article

Open AccessArticle
Magnetochemistry 2017, 3(4), 31; https://doi.org/10.3390/magnetochemistry3040031

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

1
Mechanical and Aerospace Engineering, The George Washington University, Washington, DC 20052, USA
2
Department of Chemistry, Johns Hopkins University, Baltimore, MD 21218, USA
3
Institut für Theoretische Physik, TU Bergakademie Freiberg, 09596 Freiberg, Germany
4
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]   |  

Abstract

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
Figures

Figure 1

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).
SciFeed

Share & Cite This Article

MDPI and ACS Style

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Magnetochemistry EISSN 2312-7481 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top