Cl+HD reaction dynamics from quasiclassical trajectory calculation on a new ab initio potential energy surface Original Research Article

The reaction cross-sections, the product energy partitioning and angular distribution, and the product internal state distribution for the Cl+HD reaction have been calculated and discussed by quasiclassical trajectory method with symplectic integration on a new three-dimensional ab initio potential energy surface (PES), named as mBW2 PES. It was found that the DCl to HCl branching ratio on the mBW2 PES is larger than that on the G3 PES when the initial conditions are the same. The effectiveness of translational, vibrational, and rotational energies in promoting reaction is also compared for Cl+HD reaction.