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RETURN TO ISSUEPREVA: Structure, Spectr...A: Structure, Spectroscopy, and Reactivity of Molecules and ClustersNEXT

G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Cite this: J. Phys. Chem. A 2023, 127, 46, 9684–9694
Publication Date (Web):November 8, 2023
https://doi.org/10.1021/acs.jpca.3c04419
Copyright © 2023 American Chemical Society

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    Abstract

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    We report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V3+, Cr3+, Cr2+, Mn2+, Fe3+, Fe2+, Co2+, Ni2+, and Cu2+. The d-orbital occupancy of these systems spans a broad range from d2 to d9. All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G0W0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G0W0@PBE, G0W0@PBE0, and G0W0@r2SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G0W0@PBE0 and G0W0@r2SCAN approaches, with the r2SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

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    • Details about modifications to the COSMO solvation model implementation, detailed optimized metal–oxygen bond distances, and individual vertical IPs (PDF)

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