CO_2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO_2 Reaction and H + CO_2 Inelastic Collision

摘要

Quasi-classical trajectory studies have been carried out for the HO + CO → H + CO_2 reaction and H + CO_2 inelastic collision on a recently developed global potential energy surface based on a large number of high-level ab initio points. The CO_2 vibrational state distributions for these processes have been determined using an original normal-mode analysis method. It was found that the CO_2 product of the reaction is highly excited in both the Fermi-linked bending and symmetric stretching modes, but little population was found in the antisymmetric stretching mode. The substantial excitation of the CO_2 vibration, while consistent with the geometry of the transition state in the exit channel, is in disagreement with available experimental data. For the inelastic collision, the CO_2 is much less excited despite much higher total energies. In addition, excitations in all vibrational modes were found, in good agreement with experiment.