Estimates of rates for dissociative recombination of NO$_2^+$ + e$^-$ via various mechanisms

TL;DR

This paper estimates dissociative recombination rates for NO₂⁺ + e⁻, highlighting the significance of direct mechanisms over indirect ones through theoretical calculations despite limited excited state data.

Contribution

It provides the first estimates of DR rates for NO₂⁺ + e⁻, emphasizing the importance of direct mechanisms based on scattering calculations.

Findings

Direct DR via certain excited states is significant.

Indirect DR rate for NO₂⁺ is negligible.

Potential energy surface intersections influence DR rates.

Abstract

We estimate rates for the dissociative recombination (DR) of NO$_2^+$ + e$^-$. Although accurate excited state potential energy curves for the excited states of the neutral are not available, we estimate that the 1 $^2${\Phi}$_g$ and the 1 $^2${\Pi}$_g$ states of the neutral may intersect the ground state cation potential energy surface near its equilibrium geometry. Using fixed nuclei scattering calculations we estimate the rate for direct DR via these states and find it to be significant. We also perform approximate calculations of DR triggered by the indirect mechanism, which suggest that the indirect DR rate for NO$_2^+$ is insignificant compared to the direct rate.