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Iacob, F; Meltzer, T; Mezei, J Zs; Schneider, I F; Tennyson, J
arXiv.org, 04/2024Paper, Journal Article
The bound and resonance states along with corresponding autoionization widths for nitrogen sulphide (NS) molecule are determined using electron NS\(^+\) cation scattering calculations. The calculations are performed for \(^2{\Sigma}^+\), \(^2{\Pi}\) and \(^2\Delta\) total symmetries using the ab initio R-matrix method for both bound and continuum states. Calculations are performed on a grid of 106 points for internuclear separations between 1.32 and 3 \(\AA\). The resonance states yield dissociative potential curves which, when considered together with their widths, provide input for models of different electron-cation collision processes including dissociative recombination, and rotational and vibrational excitation. Curves and couplings which will lead directly to dissociative recombination are identified.
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