Knowledge Bank

The reaction of CO with H$\mathrm{3+}$, H$2$D$+$ and HD$\mathrm{2+}$ has been studied using a direct {\em 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 H$\mathrm{3+}$ + CO reaction, there are two product channels: (H$2$ + HCO$+$) and (H$2$ + HOC$+$). At room temperature, the thermal rate coefficient is predicted to be 1.37$\times 10-9$ cm$\mathrm{<mrow\; data-mjx-texclass="ORD">3</mrow>}$.molecule$\mathrm{<mrow\; data-mjx-texclass="ORD">-1</mrow>}$.s$\mathrm{<mrow\; data-mjx-texclass="ORD">-1</mrow>}$ with a product branching ratio [HOC$+$]/[HCO$+$]=0.28. In addition, dynamics results for the CO + H$2$D$+$/HD$\mathrm{2+}$ reactions will also be reported.