Electronic Structure and Hyperfine Structure Constants of NO Molecule

Abstract

The coupling constants of the magnetic hyperfine, electric quadrupole, and spin‐orbit interaction have been calculated from the self‐consistent field molecular orbitals formed by linear combination of atomic orbitals. The calculated values of the electron spin‐orbit, nuclear spin‐orbit, and nuclear‐electronic spin‐spin interaction constants agree reasonably well with experiment. The results for the nuclear quadrupole coupling constant and the Fermi contact term are less satisfactory, although the latter can be improved by configuration mixing. The relations of these coupling parameters to the electronic structure of the molecule are discussed.