Prediction of Redox Potentials for the Late Actinides Cm to Lr Using Electronic Structure Methods

Dutra, Felipe R.; Dixon, David A.

doi:10.1021/acs.jpca.5c06523

Prediction of Redox Potentials for the Late Actinides Cm to Lr Using Electronic Structure Methods

Journal Article · Tue Nov 11 00:00:00 EST 2025 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.5c06523· OSTI ID:3022003

Dutra, Felipe R. ^[1]; ^[2]

Universidade Estadual de Campinas, São Paulo (Brazil); The University of Alabama, Tuscaloosa, AL (United States)
The University of Alabama, Tuscaloosa, AL (United States)

Our previously developed computational method for calculating the aqueous redox potentials of the early actinides has been extended to the later elements in the actinide series: Cm, Bk, Cf, Es, Fm, Md, No, and Lr in multiple oxidation states. These calculations were performed using density functional theory with small-core pseudopotentials and their associated basis sets. Solvation effects were considered via a supermolecule-continuum approach, with 30 water molecules representing two solvation shells. Both the COSMO and SMD implicit solvation models were utilized. The structural parameters and hydration numbers for Cm(III), Bk(III), Bk(IV), and Cf(III) are in reasonable agreement with the available experimental data. For redox processes involving atomic cations in solution, the B3LYP/COSMO approach predicted redox potentials to within ±0.2 V of experiment for most redox couples, consistent with our prior work. Inclusion of spin-orbit corrections in specific redox pairs, especially those with the later actinides in high oxidation states, yields improved results relative to calculations including only scalar-relativistic corrections. The An^+m/An(0) redox potentials were calculated using a Born-Haber cycle incorporating sublimation, ionization, and hydration energies. Due to a lack of experimental data, three sets of ionization energies were used for the Born-Haber cycle. The calculated An(III/0) potentials showed better agreement with experimental data when using the COSMO solvation model and the test set comprising the NIST recommended ionization energies. Furthermore, the Md(II/0) potential was better described with the SMD model, whereas No(II/0) was not well described by all methods. Finally, the computational approach was able to predict redox potentials that for most cases agreed with the current available experimental or estimated data.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Alabama, Tuscaloosa, AL (United States); University of Alabama, Tuscaloosa, AL (United States)

Sponsoring Organization:: São Paulo Research Foundation (FAPESP); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018921

Other Award/Contract Number:: 2023/02596-0

OSTI ID:: 3022003

Alternate ID(s):: OSTI ID: 3004790

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 46 Vol. 129; ISSN 1089-5639; ISSN 1520-5215

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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