Ab initio MO LCAO UHF calculations of magnetic hyperfine interactions in σ radicals. Isotropic and anisotropic couplings of NO 2 and CO 2−

Abstract

The magnetic hyperfine coupling constants in NO 2 and CO 2 − have been computed by an initio methods. Spin annihilation is found to be essential in order to obtain useful results for the dipolar couplings, but has much less influence on the isotropic couplings. The electric quadrupole coupling constants have also been evaluated, and are in good agreement with available experimental data.