The structure of lanthanide trihalides (LnX<sub>3</sub>, X = F, Cl, Br) was investigated computationally. Density functional theory (DFT) was utilized to optimize the molecular structure using the SVWN, BP86, B97-1, B3LYP, PBE0, and M06 functionals. Several basis sets and effective core potentials (ECPs) were used in the calculation: the SBKJC ECP with a double-ζ valence set, a large core ECP; the Stuttgart RSC ECP with a triple-ζ plus polarization valence set, a small core ECP; and the Sapporo-2012 triple-ζ all-electron basis set. <i>Ab initio</i> methods including the completely renormalized coupled cluster with singles, doubles, and perturbative triples [CR-CCSD(T)] and second order Møller-Plesset perturbation theory (MP2) were utilized to supplement the available structural data, especially where experimental data is unavailable, and were used to gauge the performance of the DFT approaches.

Comparison of DFT functionals for the structural prediction of lanthanide species

251st National Meeting (2016)

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