Scalar and spin-dependent relativistic effects on magnetic properties calculated with four-component methods: the nuclear magnetic resonance parameters of the lead halides

TL;DR

This paper investigates scalar and spin-dependent relativistic effects on NMR parameters in lead halides using four-component relativistic methods, highlighting the dominant role of spin-dependent effects and scalar corrections.

Contribution

It introduces a detailed analysis of relativistic effects on NMR parameters in lead halides using four-component methods, distinguishing scalar and spin-dependent contributions.

Findings

Spin-dependent effects mainly cause large NMR spectral anisotropies.

The spin-Zeeman kinetic-energy term is the dominant scalar relativistic correction.

Reduced spin-spin coupling constants scale with the product of atomic numbers.

Abstract

The results of calculations of nuclear magnetic resonance (NMR) parameters for the lead halides is reported in this paper. The results are obtained by using four-component methods. The use of the nonrelativistic L\'evy-Leblond Hamiltonian along with the relativistic Dirac-Coulomb and spin-free ones allows us to discriminate scalar and spin-dependent effects on the parameters. It is found that the wide range of the lead NMR spectra and their large anisotropies are, mainly, due to spin-dependent effects on the paramagnetic term. Among the relativistic scalar corrections, the so-called spin-Zeeman kinetic-energy term turns out to be dominant. The reduced spin-spin coupling constants become proportional to the product of the atomic numbers of the coupled nuclei.