INTERACTIONS BETWEEN RELATIVISTIC QUANTUM CHEMISTS AND NMR EXPERIMENTALISTS: SOME RESULTS

Abstract

The electric field gradients of uranyl, at the uranium nucleus and oxygen nuclei, in carbonate complexes have been calculated. The calculated results are used to estimate the $T_{1}$ spin-lattice relaxation times and first-order nuclear spin transition energies in uranium and oxygen nuclei. These parameters are then used as a guideline for possible NMR experiments on uranyl compounds. Future plans for calculations of NMR properties and further interaction between theory and experiment will be discussed.