CO2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision

摘要: Quasi-classical trajectory studies have been carried out for the HO + CO → H CO2 reaction and inelastic collision on a recently developed global potential energy surface based large number of high-level ab initio points. The vibrational state distributions these processes determined using an original normal-mode analysis method. It was found that product is highly excited in both Fermi-linked bending symmetric stretching modes, but little population antisymmetric mode. substantial excitation vibration, while consistent with geometry transition exit channel, disagreement available experimental data. For collision, much less despite higher total energies. In addition, excitations all modes were found, good agreement experiment.