Effect of Configuration Interactions on the Dissociation Energy and Hyperfine Structure Constants of the NO Molecule

Abstract

Articles you may be interested inA multireference configuration interaction study of the hyperfine structure of the molecules CCO, CNN, and NCN in their triplet ground states Orientation, alignment, and hyperfine effects on dissociation of diatomic molecules to open shell atoms By means of a 23-dimensional configuration interaction calculation the energy and eigenfunction of the ground 'II state are determined resulting in dissociation energy of 2.2 ev. The magnetic hyperfine and nuclear quadrupole coupling constants are calculated from this molecular function. The contact term 1 q, (0) I' is obtained as 0.71 X 10-24 cm-3 which agrees well with experiment. The values of «3 cos'x-1)u/r3)Av, (sin'x/r3)Av, and (r-3 )Av are not much affected by the configuration interactions.