Accurate ⁵⁷Fe Mossbauer Parameters from General Gaussian Basis Sets.

ABSTRACT: The prediction of isomer shifts in ⁵⁷Fe Mossbauer spectra is typically achieved by building calibration lines using the values of the density at the nuclear position. Using Slater-type orbital basis or large and specific Gaussian-type orbital basis has been thus far mandatory to achieve accurate predictions with density functional theory methods. In this work, we show that replacing the value of the density at the nucleus by the density integrated in a sphere of radius 0.06 au centered on the Fe nuclei yields excellent calibration lines (r² = 0.976) with a high predictive power (q² = 0.975, MAE = 0.055 mm·s^-1) while using the conventional def2-TZVP basis set and X-ray geometrical parameters. Our data set comprises 69 ⁵⁷Fe

SUBMITTER: Comas-Vila G 

PROVIDER: S-EPMC8675134 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature