B. Kirchner et al., AB-INITIO CALCULATION OF THE NMR SPIN-LATTICE RELAXATION-TIME AND THEDIFFUSION-COEFFICIENT OF NE-21 IN LIQUID AND SUPERCRITICAL STATES, Molecular physics, 94(2), 1998, pp. 257-268
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.