Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor.
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DOI：
10.1063/1.4797496
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发表时间：
2013-04
期刊：
影响因子：
--
通讯作者：
Yunlong Xiao;Wenjian Liu
中科院分区：
文献类型：
--
作者：
Yunlong Xiao;Wenjian Liu
提出了一个完全相对论性地描述电子和准相对论性描述原子核的相对论性分子哈密顿量，并将其从实验室的参考系转化为固定物体的参考系。作为所得到的固定体相对论分子哈密顿量的第一个应用，人们期待已久的核自旋张量的相对论理论得到了严格的表述。进一步提出了实验NSR与NMR之间的“相对论映射”，这对建立高精度的绝对NMR屏蔽尺度具有重要价值。
A relativistic molecular Hamiltonian that describes electrons fully relativistically and nuclei quasi-relativistically is proposed and transformed from the laboratory to the body-fixed frame of reference. As a first application of the resulting body-fixed relativistic molecular Hamiltonian, the long anticipated relativistic theory of nuclear spin-rotation (NSR) tensor is formulated rigorously. A "relativistic mapping" between experimental NSR and NMR is further proposed, which is of great value in establishing high-precision absolute NMR shielding scales.