Establishing Cost-Effective Computational Models for the Prediction of Lanthanoid Binding in [Ln(NO3)]2+ (with Ln = La to Lu)
Description:
This article is a study evaluating the predictive capabilities of various ab initio methods in the calculation of Gibbs free energies of reaction for [Ln(NO₃)]²⁺ compounds (with Ln = La to Lu), as nitrates are critical in traditional separation processes utilizing nitric acid. The composite methodologies evaluated predict Gibbs free energies of reaction for [Ln(NO₃)]²⁺ compounds within 5 kcal mol⁻¹ in most cases from the target method [CCSD(T)-FSII/cc-pwCV∞Z-DK3+SO] at a fraction of the computa…
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Date:
January 16, 2019
Creator:
Peterson, Charles C.; Penchoff, Deborah A.; Auxier, John D., II & Hall, Howard L.
Partner:
University of North Texas