Potential energy curves of the ground state and first two excited states of m N^+_2 used as the representation of the target

2013-06-26T00:00:00Z (GMT) by Duncan A Little Jonathan Tennyson
<p><strong>Figure 1.</strong> Potential energy curves of the ground state and first two excited states of \rm N^+_2 used as the representation of the target. A comparison is given with empirical RKR curves given by Lofthus and Krupenie (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib24" target="_blank">1977</a>) and those extended and calculated by Guberman (<a href="http://iopscience.iop.org/0953-4075/46/14/145102/article#jpb468592bib13" target="_blank">2007</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>