Formation of CO+ by radiative association

Abstract

ABSTRACT We theoretically estimate formation rate coefficients for CO+ through the radiative association of C+(2P) with O(3P). In 1989, Petuchowski et al. claimed radiative association to be the most important route for CO+ formation in SN 1987A. In 1990, Dalgarno, Du and You challenged this claim. Therefore, in this study, we improve previous estimates of the radiative association rate coefficients for forming CO+ from C+(2P) and O(3P). To do this, we perform quantum mechanically based perturbation theory calculations as well as semiclassical calculations, which are combined with Breit–Wigner theory in order to add the effect of shape resonances. We explicitly include four electronic transitions. The required potential energy and transition dipole-moment curves are obtained through large basis set multireference configuration interaction electronic structure calculations. We report cross-sections and from these we obtain rate coefficients in the range of 10 –10 000 K, finding that the CO+ formation rate coefficient is larger than the previous estimate by Dalgarno et al. Still our results support their claim that in SN 1987A, CO is mainly formed through radiative association and not through the charge transfer reaction CO+ + O → CO + O+ as earlier suggested by Petuchowski et al.