POTENTIAL ENERGY CURVES FOR $N_{2}$ USING CONFIGURATION MIXING

Author Institution: Department of Chemistry, University of Chicago; Department of Chemistry, IBM Research LaboratorySome potential energy curves for $N_{2}$ have been computed using a (5s 4p 3d) STF basis set augmented with three 3s, three 3p, and two 3d STF’s appropriate for representing the Rydberg-like states. Full valence MCSCF wavefunctions for the $X^{1}\Sigma_{g}^{+}$ state were used to provide a set of reference configurations. The excited state curves were obtained by complete configuration mixing within the valence space so defined, including excitation into the external orbitals provided by the remainder of the basis function space. Details of the $^{5}\Sigma_{g}^{+}, ^{5}\Pi_{u}, b^{\prime} ^{1}\Sigma_{u}^{+}$, and several of the $^{1}\Pi_{u}$ and $^{3}\Pi_{u}$ states, including spectroscopic constants, dissociation energies, and excitation energies, are presented