Ab initio calculation of the electrical properties of the X 2Σg+ ground and A 2Πu excited states of N2+

Abstract

The potential energy, quadrupole and hexadecapole moments and dipole polarisabilities have been calculated at CASSCF level using a [8s6p3d] basis for the ground X ²Σ_g⁺ state of N₂⁺ as a function of internuclear distance. In addition, the potential energy and quadrupole moments have been calculated for the excited A ²Π_u state. Results are compared with recent experimental values determined from analysis of high orbital angular momentum Rydberg spectra of N₂.