The dynamics of the H2 + CO+ reaction on an interpolated potential energy surface.
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.
Ramazani
Shapour
S
Department of Chemistry, College of Sciences, Shiraz University, 71454 Shiraz, Iran.
Frankcombe
Terry J
TJ
Andersson
Stefan
S
Collins
Michael A
MA