ELECTRON-CORRELATED CALCULATIONS OF THE NUCLEAR-SHIELDING POLARIZABILITY AND MAGNETIZABILITY POLARIZABILITY OF H-2, N-2, HF, AND CO

The effects of a uniform static electric field on the NMR shielding an d magnetizability of H-2, N-2, HF, and CO are reported, The appropriat e defining quantities are the shielding and magnetizability polarizabi lities and these are calculated in a mixed numeric-analytic scheme wit h allowance for electron correlation via third-order Moller-Plesset (M P3) theory or linearized coupled cluster double excitation (L-CCD) the ory. This is the first time that these theories have been applied to t hese properties. Our primary conclusion for the shielding polarizabili ties is that, with the exception of H-2, the use of coupled cluster th eory is necessary to establish the definitive values for these propert ies because of their extreme sensitivity to electron correlation. For the magnetizability polarizabilities we find the MP3 values to be in b etter agreement with the L-CCD results than the MP2 values are.