Knowledge Bank

Self-consistent field plus configuration interaction calculations of the electronic structure and properties of the three lowest $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}\Pi$ 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 $Te,re,we,$ and $weXe$ for the $X2\Pi ,B2\Pi ,$ and $C2\Pi$ electronic states of NO are described. The sum of the squares of the electronic transition moment, $\sum |Re|2$, for the Beta system $(B2\Pi -X2\Pi )$ and the Delta system $(C2\Pi -X2\Pi )$ 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 $X2\Pi$ ground state. These results were compared with existing experimental and theoretical data.