What is it about?
Nuclear spin-rotation tensors of heavy nuclei are affected by relativistic effects. In this paper we have developed the first theoretical formulation of nuclear spin-rotations in a relativistic framework. We have also shown how this relativistic theory differs from that of NMR shieldings, giving rise to the Flygare's non-relativistic relationship breaksdown.
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Why is it important?
Our findings confirm that relativistic effects should be taken into account for the accurate calculation of nuclear spin-rotation (SR) constants. In addition, we demonstrate that the well-known Fygare's non-relativistic relationship between NMR shieldings and SR is not any longer valid when relativistic effects are important.
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This page is a summary of: Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei, The Journal of Chemical Physics, May 2012, American Institute of Physics,
DOI: 10.1063/1.4721627.
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