Ab initio molecular dynamics studies of the OH + D 2 → HOD + D reaction: Direct classical trajectory calculations by MP2

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The mechanism and dynamics of the reaction of OH with D 2 have been investigated using electronic structure methods. A Hessian based method with updating was used to integrate the trajectories. The calculations of geometries and energies in the present work were at B3LYP/cc-PVDZ, MP2/cc-PVDZ and HF/6-311++G(2df,2pd) levels. The direct classical trajectory calculations were at the MP2/cc-PVDZ level. The distribution of averaged product translational energies was in good agreement with the experimental data, but the percentage in distribution of the vibrational energies in the present calculations was lower by 11% than the experiment. This can be attributed to the difference in the reverse reaction barrier height and total available energy between calculations and experiment.