Phys. Rev. A 70, 040701(R) (2004) [4 pages]Role of CO vibration in the complex-forming OH+CO→H+CO2 reaction
The time-dependent wave packet method has been used to compute full-dimensional, initial-state selected total reaction probabilities for OH+CO→H+CO2, for the total angular momentum J=0. The results show a large increase in reactivity upon vibrational excitation of the CO bond. A comparison to results of an approximate model, in which the CO bond is treated diabatically, shows that the increase in reactivity with vibrational excitation is mostly due to a vibrationally inelastic energy transfer from CO to the reaction coordinate. The nonreactive CO bond does not act as a spectator in the reaction. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.70.040701
DOI:
10.1103/PhysRevA.70.040701
PACS:
34.50.Lf
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