Magnetic-field-induced quadrupole coupling in the nuclear magnetic resonance of noble-gas atoms and molecules

An analytic response theory formulation for the leading-order magnetic field-induced and field-dependent quadrupole splitting in nuclear magnetic resonance spectra is presented and demonstrated with first-principles calculations for ²¹Ne, ³⁶Ar, and ⁸³Kr in noble gas atoms. The case of molecules was studied for ³³S in the sulphur hexafluoride molecule, as well as for 47∕49Ti, ⁹¹Zr, and 177,179Hf in group(IV) tetrahalides. According to our calculations, the hitherto experimentally unknown field-induced quadrupole splitting in molecules rises to 10²0.3em0exHz for 177,179Hf nuclei in HfF₄ and 10¹0.3em0exHz for 47∕49Ti in TiCl₄, and is hence of observable magnitude.