An empirical chemical shielding function for interacting atoms from direct inversion of NMR data

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Abstract
For two spherically symmetric molecules it is possible to directly determine the chemical shielding function σ (R) from the experimental values of the second virial coefficient of chemical shielding σ1(T) by inversion of the integral equation σ1(T) =4π F∞0 σ (R )exp[−V (R)/kT]R2 dR. Various inversion methods are considered and applied to the xenon system yielding a chemical shielding function which, when integrated over all configurations, yields satisfactory agreement with experimental values of σ1(T).