Erratum: “Relativistic and quantum electrodynamics effects on NMR shielding tensors of Tl X ( X = H, F, Cl, Br, I, At) molecules” [J. Chem. Phys. 161, 064307 (2024)]

Abstract

The authors would like to correct the errors described below, corresponding to the article of their authorship, published in Ref. 1. The first error is a misdescription of a computational detail given in Sec. II C of Ref. 1, associated with the nuclear model used in all calculations. Instead of “The nuclei were modeled using normalized spherical Gaussian nuclear density distributions with ⁠. The root-mean-square radius rnuc,K was chosen as suggested by Visscher and Dyall.45 The effect of the nuclear charge density distribution on the hyperfine interaction is known as the Breit–Rosenthal (BR) effect46 and will be shortly discussed in Sec. III E. In 4C (four-component) calculations, we assumed a finite scalar magnetization density distribution ⁠, where μK is the magnitude of the magnetic dipole moment of nucleus K. The effect of a finite magnetization density distribution is called the Bohr–Weisskopf (BW) effect47 and is usually small. In 2C calculations, the nuclei were assumed to be point-like magnetic dipoles.”