A THEORETICAL STUDY OF SELECTED PROPERTIES OF THE NO MOLECULE

Author Institution:Self-consistent field plus configuration interaction calculations of the electronic structure and properties of the three lowest $^{2}\Pi$ states of NO are described. The calculations used a large (34) slater-type basis, set to describe the molecular orbitals. Approximately 10,000 spin-adapted configurations were considered in the Cl calculation. Theoretical potential energy curves and the spectroscopic constant $T_{e}, r_{e}, w_{e},$ and $w_{e}X_{e}$ for the $X^{2}\Pi, B^{2}\Pi,$ and $C^{2}\Pi$ electronic states of NO are described. The sum of the squares of the electronic transition moment, $\sum|R_{e}|^{2}$, for the Beta system $(B^{2}\Pi-X^{2}\Pi)$ and the Delta system $(C^{2}\Pi-X^{2}\Pi)$ have been calculated as a function of internuclear separation. Infra-red band intensities for the fundamental and first two overtones have also been calculated for the $X^{2}\Pi$ ground state. These results were compared with existing experimental and theoretical data