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Updated: Aug 7, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Correlated hybridization in transition-metal complexes
Abstract:
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition-metal orbitals and ligand orbitals for a number of molecular complexes. We find remarkably high values which can have several physical implications including (i) renormalization of effective single-band or multiband Hubbard model parameters for the cuprates and, potentially, elemental iron, and (ii) spin polarizing molecular transistors.
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