AB-INITIO CALCULATION OF THE NMR SPIN-LATTICE RELAXATION-TIME AND THEDIFFUSION-COEFFICIENT OF NE-21 IN LIQUID AND SUPERCRITICAL STATES

Molecular dynamics simulations are performed with ab initio calculated potentials and electric field gradient curves on different levels of approximation, to study their influence on the relaxation time and dif fusion coefficient of fluid Ne-21. Additional properties, such as quad rupole couplings, effective electric field gradient correlation times, and diffusion correlation times, are studied to get a better understa nding of the underlying mechanisms. Semi-quantitative models for the t otal, self and cross correlation functions of the electric field gradi ent are developed.