The dynamics of the H2+CO+ reaction on an interpolated potential energy surface

Abstract

A potential energy surface that describes the title reaction has been constructed by interpolation of ab initio data. Classical trajectory studies on this surface show that the total reaction rate is close to that predicted by a Langevin model, although the mechanism is more complicated than simple ion-molecule capture. Only the HCO(+) + H product is observed classically. An estimate of the magnitude of rotational inelastic scattering is also reported.