10.6084/m9.figshare.1012132.v1
Duncan A Little
Jonathan Tennyson
Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of
m ^3Sigma and
m ^3Pi symmetry
2013
IOP Publishing
calculation
quantum defects
Rydberg states
ab initio procedures
uk
2013-06-26 00:00:00
article
https://iop.figshare.com/articles/_Equilibrium_binding_energies_eV_equilibrium_positions_and_quantum_defects_for_Rydberg_states_of_spa/1012132
<p><b>Table 5.</b> Equilibrium binding energies (eV), equilibrium positions (Å) and quantum defects for Rydberg states of \rm ^3\Sigma and \rm ^3\Pi symmetry. All experimental quantum defects are from Lofthus and Krupenie (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib24" target="_blank">1977</a>).</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>