Equilibrium binding energies (eV) and equilibrium positions (Å) for valence states and Rydberg states for which experimental data is available

Table 2. Equilibrium binding energies (eV) and equilibrium positions (Å) for valence states and Rydberg states for which experimental data is available. A comparison with spectroscopic data is given when available, all values are from Huber and Herzberg (1979) unless otherwise specified. A comparison is also given with Hochlaf et al (2010b) (in-line entry) and Guberman (2012) (entry below in-line).

Abstract

Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different ab initio procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular R-matrix method. Such calculations are used to characterize all the Rydberg states of N₂ with n ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A ²Π_u state of N_2^+. Many of these states are previously unknown. The calculations are performed at a dense grid of internuclear separations allowing the many avoided crossings present in the system to be mapped out in detail. Extensive comparisons are made with the previously available data for excited states of N₂.