Abstract
A potential energy and an electric field gradient curve, both obtained from quantum chemical ab initio calculations, were used in molecular dynamics simulations to calculate the electric field gradient time correlation function of neon in the liquid and supercritical phase. For the potential energy as well as the field gradient pairwise additivity is assumed. From the time correlation curve the spin-lattice NMR relaxation time T 1, the rms quadrupole coupling constant and the effective correlation time are calculated. The estimated error is between 5 and 10% not including quantum effects. The latter make a comparison with the only available experiment (for liquid neon) difficult, however, there is a qualitative agreement.
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