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

摘要

For two spherically symmetric molecules it is possible to directly determine the chemical shielding function sgr; (R) from the experimental values of the second virial coefficient of chemical shielding sgr;1(T) by inversion of the integral equation sgr;1(T) =4pgr;Finfin;0sgr; (R)explsqb;minus;V(R)/kTrsqb;R2thinsp;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 sgr;1(T).