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Magnetic field-induced nuclear quadrupole coupling in atomic 131Xe

Magnetic-field dependence of the interaction tensors of the nuclear magnetic resonance spin Hamiltonian has been experimentally observed in one case so far, in the 131Xe quadrupole coupling of atomic xenon in isotropic gas and liquid phases. We revisit the problem both computationally and experimentally. First-principles electronic structure calculations are carried out at the four-component relativistic Dirac–Hartree–Fock and Dirac-density-functional levels of theory, as well as at various non-relativistic levels using novel, completeness-optimised basis sets. The results are compared to earlier theory, where relativistic effects were considered perturbationally, as well as to experimental data. New measurements of the 131Xe spectrum in the gas phase at natural abundance are reported. The new calculations and experiments provide improved numerical precision as compared to the earlier data, and are in good agreement with each other.