Knowledge Bank

The self-consistent field molecular orbital method in LCAO (linear combination of atomic orbitals) approximation is applied to the ground and ionized states of $N2$ and CO at a number of internuclear distances for the computation of the potential energy curves. In these calculations both the linear coefficients and the screening constants of the atomic orbitals have been optimized. The molecular constants $\omega e,\omega eXe,Be,\alpha e$ and $Re$ have also been calculated for the above states from the computed potential energy curves. The computed spectral results are compared with the experimental data as well as with the results reported by others from ab initio calculations.