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Indirect spin-spin interactions between nuclei bound in a molecule arewell-known in nuclear magnetic resonance, but such interactions between unboundatoms are less well studied and are often assumed to be zero. We present thefirst precision calculation of this interaction between 129Xe and 3He nuclei ina gas. Relativistic, state-of-the-art electronic structure theory is used tocompute the scalar coupling constant J(R) and the interatomic potential energyfunction, V(R), as functions of the Xe-He internuclear distance R. Using virialexpansion we find the nuclear spin enhancement factor kappa = -0.0105 +/-0.0015 in excellent agreement with recent experiments. This interaction isparticularly important for precision measurements using nuclear spinco-magnetometers.

Precision calculation of scalar nuclear spin-spin coupling in a noble gas mixture