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Comment on "Four-component relativistic theory for NMR parameters: Unified formulation and numerical assessment of different approaches" [J. Chem. Phys. 130, 144102 (2009)]
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abstract
In the paper commented on [J. Chem. Phys. 130 (2009) 144102], Cheng et al. derived a formula for the magnetic dipole shielding constant $\sigma$ for the Dirac one-electron atom in its ground state. That formula involves an infinite series of ratios of the Euler's gamma functions. We show that with some algebra the series may be expressed in terms of elementary functions. This leads to a simple closed-form expression for the shielding constant.
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Cited by 1 Pith paper
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Para- and diamagnetic contributions to magnetic shielding constants of relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
Numerical tables of the relative para- and diamagnetic contributions to magnetic shielding constants are presented for low-lying states of Dirac hydrogenlike ions up to Z=137.
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