Molecular dynamics simulations of quadrupolar relaxation of ¹³¹Xe in carbon tetrachloride, acetonitrile, and methanol

Abstract

The nuclear relaxation of ¹³¹Xe in different solvents (carbon tetrachloride, acetonitrile and methanol) has been studied by means of molecular dynamics simulations. The solvation structure around xenon is examined with radial and angular distribution functions. Electric field gradient time correlation functions (EFG-TCF) have been calculated for the electric field gradient at the site of xenon, and are discussed in terms of molecular self- and cross-correlations. The amplitudes of total EFG-TCF for acetonitrile are comparable for the two potentials, a 3-site and a 6-site model, although the self- and cross-correlation EFG-TCF differ significantly between the models. For all solvents, the simulations give quadrupolar relaxation rates close to the experimental results.