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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case

Selim Romero1, Tunna Baruah2, Rajendra R Zope2

  • 1Computational Science Program, The University of Texas at El Paso, El Paso, Texas 79968, USA.

The Journal of Chemical Physics
|February 8, 2023
PubMed
Summary
This summary is machine-generated.

Self-interaction error correction improves predictions of spin-state energy differences in iron complexes, crucial for understanding spin crossover phenomena. Locally scaled self-interaction correction (LSIC) offers a significant improvement over standard density functional approximations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate prediction of spin-state energy differences is vital for understanding spin crossover phenomena in transition metal complexes.
  • Density functional approximations (DFAs), particularly local and semi-local ones, struggle with delocalization errors, leading to challenges in predicting these energy differences.
  • Self-interaction error (SIE) is a known limitation of DFAs that affects the accuracy of calculated electronic properties.

Purpose of the Study:

  • To investigate the impact of removing self-interaction error from local spin density approximation (LSDA) and Perdew-Burke-Ernzerhof generalized gradient approximation (PBE GGA) on spin-state gaps.
  • To evaluate the performance of a recently developed locally scaled self-interaction correction (LSIC) method for predicting spin-state energy differences in Fe(II) complexes.
  • To compare the effectiveness of different SIE correction strategies, including Perdew-Zunger self-interaction correction (PZSIC) and LSIC, against high-level computational methods.

Main Methods:

  • Application of the locally scaled self-interaction correction (LSIC) method to LSDA and PBE GGA.
  • Utilized Perdew-Zunger self-interaction correction (PZSIC) as a specific case of LSIC.
  • Employed perturbative and quasi-self-consistent approaches for LSIC implementation.
  • Compared results with reference diffusion Monte Carlo (DMC) and coupled-cluster single double and perturbative triple (CCSD(T)) calculations.

Main Results:

  • The PZSIC method significantly overestimates spin-state gaps, failing to improve upon standard DFAs.
  • Perturbative LSIC-LSDA using PZSIC densities shows significant improvement, with a mean absolute error (MAE) of 0.51 eV, though it slightly overcorrects for strong ligands like CO.
  • Quasi-self-consistent LSIC-LSDA yields correct spin-state gap signs for all ligands, achieving an MAE of 0.56 eV, comparable to the benchmark CCSD(T) result (0.49 eV).

Conclusions:

  • Self-interaction error correction is crucial for accurate spin-state gap predictions in Fe(II) complexes.
  • The LSIC method, particularly in its quasi-self-consistent form, offers a promising approach to improve the accuracy of DFAs for spin crossover systems.
  • LSIC provides a computationally feasible and accurate alternative to high-level correlated methods for studying spin crossover phenomena.