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Overdestabilization vs Overstabilization in the Theoretical Analysis of f-Orbital Covalency. | LitMetric

AI Article Synopsis

  • The f-orbitals in chemical structures are complex and create challenges for computational modeling, particularly due to their interactions with the environment.
  • Advanced techniques, especially variational relativistic methods, are being developed to improve the accuracy of computational studies on f-block complexes, offering a way to enhance traditional methods like density functional theory.
  • Recent findings indicate that standard techniques can misrepresent the stability of 4f orbitals in certain complexes, highlighting the necessity for more sophisticated approaches, including large active space methods, to achieve reliable results.

Article Abstract

The complex nature of the f-orbital electronic structures and their interaction with the chemical environment pose significant computational challenges. Advanced computational techniques that variationally include scalar relativities and spin-orbit coupling directly at the molecular orbital level have been developed to address this complexity. Among these, variational relativistic multiconfigurational multireference methods stand out for their high accuracy and systematic improvement in studies of f-block complexes. Additionally, these advanced methods offer the potential for calibrating low-scaling electronic structure methods such as density functional theory. However, studies on the Cl K-edge X-ray absorption spectra of the [Ce(III)Cl] and [Ce(IV)Cl] complexes show that time-dependent density functional theory with approximate exchange-correlation kernels can lead to inaccuracies, resulting in an overstabilization of 4f orbitals and incorrect assessments of covalency. In contrast, approaches utilizing small active space wave function methods may understate the stability of these orbitals. The results herein demonstrate the need for large active space, multireference, and variational relativistic methods in studying f-block complexes.

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Source
http://dx.doi.org/10.1021/jacs.4c01665DOI Listing

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