A new ab initio potential energy surface based on an internally contracted multireference configuration-interaction wave function is constructed for the O2(X 3Σ-g,ν)+O2(X 3Σ-g,ν=0) →O3(X 1A1)+O(3P) reaction with ν>20. The vibrational state-to-state reaction probabilities are calculated with a time independent reactive scattering method. The state selected reactive rate constants calculated with 2D reduced dimensionality theory are very small, suggesting that the reaction of ozone formation...Expand abstract
- Publication status:
- Publisher copy:
- Copyright date:
Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation?
Views and Downloads
If you are the owner of this record, you can report an update to it here: Report update to this record