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

Abstract

By means of a 23‐dimensional configuration interaction calculation the energy and eigenfunction of the ground ²II 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 | ψ(0) |² is obtained as 0.71×10^—24 cm^—3 which agrees well with experiment. The values of $$\text{〈(3}{\cos }^2{\text{χ−1)σ/r}}^3{〉}_{\mathrm{Av}}\mathrm{,\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}\hspace{0.17em}〈}{\sin }^2{\mathrm{\chi /r}}^3{〉}_{\mathrm{Av}}\mathrm{,\hspace{0.17em}\hspace{0.17em}}\mathrm{and}{\mathrm{\hspace{0.17em}\hspace{0.17em}〈r}}^{\text{−3}}{〉}_{\mathrm{Av}}$$ are not much affected by the configuration interactions.