Nuclear quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid neon Original Research Article

The coupled cluster singles and doubles (CCSD) and CCSD combined with a perturbative correction for triple excitations (CCSD(T)) wave-function models are applied to study the effect of interatomic interactions in the Ne dimer on the electric field gradient (EFG) at the Ne atoms. Large one-electron basis sets are used to describe simultaneously the correlation corrections and the effect of the interatomic interaction on the EFG. The resulting potential and EFG curves are used in molecular dynamics simulations to determine the T1 NMR relaxation time in supercritical and liquid 21Ne. The role of various approximations and the accuracy of the obtained results can now be systematically analyzed, and the calculations therefore make a reliable prediction of the relaxation times possible.