NMR PROPERTIES OF N-3(-) - A COMPARISON OF THEORY AND EXPERIMENT

Theoretical and experimental values of nuclear quadrupole coupling constants, nuclear shielding constants and indirect spin-spin coupling constants in the azide ion are compared and discussed. The calculated ab initio values of the parameters have been obtained using multiconfiguration self-consistent field (MC SCF) reference wavefunctions, and their dependence on the approximations in the computational scheme is analyzed in detail. Our own experimental results are given for nuclear quadrupolar relaxation rates and shielding constants, and the theoretical results are compared with the values extracted from these and previous experiments.