화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.9, 3566-3573, 1998
Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation?
A new ab initio potential energy surface based on an internally contracted multireference configuration-interaction wave function is constructed for the O-2(X (3) Sigma(g)(-), upsilon)+O-2(X (3) Sigma(g)(-), upsilon=0)-->O-3(X (1)A(1))+O(P-3) reaction with upsilon>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 is not significant in the O-2(X (3) Sigma(g)(-), upsilon)+O-2(X (3) Sigma(g)(-), upsilon=0) collision.