What is it about?
Nuclear spin-rotation (SR) constants are an important tool to compare experimental results with first principle calculations following quantum chemical methods. In addition, in the past decades they were important in the non-relativistic framework to obtain semi-experimental values of NMR shieldings. In this work we have calculated for the first time SR constants in a relativistic framework, and analized both relativistic and electronic correlation effects for this property.
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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. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds, The Journal of Chemical Physics, April 2013, American Institute of Physics,
DOI: 10.1063/1.4796461.
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