15min:

HUA-GEN YU, Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973.

The reaction of CO with H₃⁺, H₂D⁺ and HD₂⁺ has been studied using a direct ab initio molecular dynamics method, where the energies and forces used in trajectory propagations are determined by a SAC (scaling all correlation)-MP2/cc-pVTZ theory. For the H₃⁺ + CO reaction, there are two product channels: (H₂ + HCO⁺) and (H₂ + HOC⁺). At room temperature, the thermal rate coefficient is predicted to be 1.37× 10^-9 cm³.molecule^-1.s^-1 with a product branching ratio [HOC⁺]/[HCO⁺]=0.28. In addition, dynamics results for the CO + H₂D⁺/HD₂⁺ reactions will also be reported.