10.6084/m9.figshare.1012129.v1
Duncan A Little
Jonathan Tennyson
Equilibrium binding energies (eV) and equilibrium positions (Å) for valence states and Rydberg states for which experimental data is available
2013
IOP Publishing
Rydberg states
ab initio procedures
uk
2013-06-26 00:00:00
article
https://iop.figshare.com/articles/_Equilibrium_binding_energies_eV_and_equilibrium_positions_for_valence_states_and_Rydberg_states_for/1012129
<p><b>Table 2.</b> 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 (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib18" target="_blank">1979</a>) unless otherwise specified. A comparison is also given with Hochlaf <em>et al</em> (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib17" target="_blank">2010b</a>) (in-line entry) and Guberman (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib14" target="_blank">2012</a>) (entry below in-line).</p> <p><strong>Abstract</strong></p> <p>Potential energy curves for electronically excited states of molecular nitrogen are calculated using three different <em>ab initio</em> procedures. The most comprehensive of these involves the use of scattering calculations, performed at negative energy using the UK molecular <em>R</em>-matrix method. Such calculations are used to characterize all the Rydberg states of N<sub>2</sub> with <em>n</em> ≤ 6 and ℓ ≤ 4 as well as many higher states including some Rydberg states associated with the first excited A <sup>2</sup>Π<sub>u</sub> 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 N<sub>2</sub>.</p>