Fig 3 . Snapshots of geometry during BOMD calculations at (a) 0 ns and (b) 10 ns.
For the co-reactant HCl, two reaction channels are considered one involving the attack of H atom of HCl to the O atom of CI while the other one involves concomitant attack of H of HCl to the terminal O of CI and Cl of HCl to the C atom of CI resulting in the formation of a cyclic transition state TS-2 (Fig 4). The energy profile diagram is shown in Fig 4.