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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >NMR shielding constants in PH3, absolute shielding scale, and the nuclear magnetic moment of ~(31)P
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NMR shielding constants in PH3, absolute shielding scale, and the nuclear magnetic moment of ~(31)P

机译：PH3中的NMR屏蔽常数，绝对屏蔽范围和〜（31）P的核磁矩

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摘要

Ab initio values of the absolute shielding constants of phosphorus and hydrogen in PH_3 were determined, and their accuracy is discussed. In particular, we analyzed the relativistic corrections to nuclear magnetic resonance (NMR) shielding constants, comparing the constants computed using the four-component Dirac-Hartree-Fock approach, the four-component density functional theory (DFT), and the Breit-Pauli perturbation theory (BPPT) with nonrelativistic Hartree-Fock or DFT reference functions. For the equilibrium geometry, we obtained σ(P) = 624.309 ppm and σ(H) = 29.761 ppm. Resonance frequencies of both nuclei were measured in gas-phase NMR experiments, and the results were extrapolated to zero density to provide the frequency ratio for an isolated PH3 molecule. This ratio, together with the computed shielding constants, was used to determine a new value of the nuclear magnetic dipole moment of ~(31)P: μ_P = 1.1309246(50) μ_N.
机译：确定了PH_3中磷和氢的绝对屏蔽常数的从头算值，并讨论了它们的准确性。特别是，我们分析了对核磁共振（NMR）屏蔽常数的相对论修正，比较了使用四组分Dirac-Hartree-Fock方法，四组分密度泛函理论（DFT）和Breit-Pauli计算的常数带有非相对论Hartree-Fock或DFT参考函数的摄动理论（BPPT）。对于平衡几何，我们获得σ（P）= 624.309 ppm和σ（H）= 29.761 ppm。在气相NMR实验中测量了两个原子核的共振频率，并将结果外推至零密度，以提供分离的PH3分子的频率比。该比率与计算得出的屏蔽常数一起用于确定〜（31）P：μ_P= 1.1309246（50）μ_N的核磁偶极矩的新值。

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