标量和自旋相关的相对论效应对四分量方法计算的磁性的影响：卤化铅的核磁共振参数
Scalar and spin-dependent relativistic effects on magnetic properties calculated with four-component methods: the nuclear magnetic resonance parameters of the lead halides
摘要：
本文报道了卤化铅的核磁共振（NMR）参数的计算结果。结果是用四分量法得到的。使用非相对论性的列维-勒布隆德哈密顿量以及相对论性的狄拉克-库仑和自旋自由哈密顿量，使我们能够区分标量和自旋相关的参数效应。研究发现，铅核磁共振谱的宽范围和大的各向异性主要是由于顺磁项的自旋相关效应。在相对论标量修正中，所谓的自旋塞曼动能项占主导地位。降低的自旋-自旋耦合常数与耦合核的原子序数的乘积成正比。
英文摘要：
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 Lévy-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.
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