论文标题

核旋转依赖性平价NMR屏蔽与核自旋旋转张量之间的相对论关系

Relativistic relationship between nuclear-spin-dependent parity-violating NMR shielding and nuclear spin-rotation tensors

论文作者

Aucar, Ignacio Agustín, Jofré, Mariano Tomás Colombo, Aucar, Gustavo Adolfo

论文摘要

众所周知,依赖核旋转的平等性侵略性对NMR屏蔽和核自旋旋转张量($ {\bfσ}^{pv} $和$ {\ bf m}^{pv} $的贡献分别在非率(Nr-Relativistic(nrr)中,分别正式相互关联。这种形式关系在相对论领域内不再有效。通过使用LRESC模型开发了一种在相对论框架内有效的新的更一般的正式关系,该关系在相对论框架内有效。极化传播器的形式主义用于在这两个制度,相对论和NR中对这两种属性的不同贡献。在相对论政权中,Dirac-Coulomb Hamiltonian被选为不受干扰的Hamiltonian。 Theoretical developments together with results of calculations performed on the H$_2X_2$ series of molecules ($X =$ $^{17}$O, $^{33}$S, $^{77}$Se, $^{125}$Te and $^{209}$Po) show that also within the relativistic regime there is a close relationship between the parity-violation contributions to both 特性。特别地,在四组分计算对两个张量的各向同性值的四组分计算中,$ {\bfσ}^{pv} $和$ {\ bf m}^{pv} $最重要的贡献是最重要的。当考虑标量相关效应时,仍会实现这种最后的关系。

It is known that the nuclear-spin-dependent parity-violating contributions to the NMR shielding and the nuclear spin-rotation tensors (${\bf σ}^{PV}$ and ${\bf M}^{PV}$, respectively) are formally related each other within the non-relativistic (NR) regime. Such a formal relationship is not any longer valid within the relativistic domain. A new more general formal relationship, that is valid within the relativistic framework is shown here, being developed through the use of the LRESC model. The formalism of polarization propagators is applied to write the different contributions to both properties within both regimes, relativistic and NR. In the relativistic regime the Dirac-Coulomb Hamiltonian was selected as the unperturbed Hamiltonian. Theoretical developments together with results of calculations performed on the H$_2X_2$ series of molecules ($X =$ $^{17}$O, $^{33}$S, $^{77}$Se, $^{125}$Te and $^{209}$Po) show that also within the relativistic regime there is a close relationship between the parity-violation contributions to both properties. In particular, spin-dependent contributions are the most important in the four-component calculations of electroweak effects on the isotropic values of both tensors, ${\bf σ}^{PV}$ and ${\bf M}^{PV}$, being also responsible for the breakdown of the previously mentioned NR relationship among them. This last relationship is still fulfilled when the scalar-relativistic effects are considered.

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