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Relativistic Theory of Nuclear Spin-Rotation Tensor

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Handbook of Relativistic Quantum Chemistry

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Abstract

The relativistic theory for the nuclear spin-rotation (NSR) tensor is formulated based on the body-fixed molecular Hamiltonian that treats quantum electrons fully relativistically and quantum nuclei quasi-relativistically. The resulting expression for the NSR tensor is then compared with that for the nuclear magnetic shielding tensor, so as to establish a relativistic mapping between them. This relativistic mapping is very robust and permits an easy and direct translation of experimental NSR tensors into semi-experimental absolute nuclear shielding tensors which are otherwise difficult to obtain experimentally. In contrast, the well-known nonrelativistic mapping (Ramsey–Flygare relation) between the nuclear shielding and NSR tensors breaks down even for relatively light elements. Some classic systems are taken as examples to elucidate the concepts.

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Acknowledgements

The research of this work was supported by grants from the NSFC (Project Nos. 21033001, 21273011, 21473002, 21173006, and 21290192). KR acknowledges support from the Research Council of Norway through a Centre of Excellence Grant (Grant No. 179568) and helpful discussions with S. Komorovský.

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Authors and Affiliations

  1. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, 5 Yiheyuan Rd, 100871, Haidian,Beijing, China

    Yunlong Xiao

  2. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, 5 Yiheyuan Rd, 100871, Haidian,Beijing, China

    Wenjian Liu

  3. Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromsø—The Arctic University of Norway, 9037, Tromsø, Norway

    Kenneth Ruud

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  1. Yunlong Xiao
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  2. Wenjian Liu
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  3. Kenneth Ruud
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Correspondence to Yunlong Xiao .

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  1. College of Chemistry and Molecular Engin, Peking University, Beijing, China

    Wenjian Liu

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Xiao, Y., Liu, W., Ruud, K. (2015). Relativistic Theory of Nuclear Spin-Rotation Tensor. In: Liu, W. (eds) Handbook of Relativistic Quantum Chemistry. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41611-8_16-1

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  • DOI: https://doi.org/10.1007/978-3-642-41611-8_16-1

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  • Online ISBN: 978-3-642-41611-8

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