Poggi Gabriella, Francisco Joseph S
Department of Chemistry, G. Ciamician University of Bologna, via Selmi I1-40126, Bologna, Italy.
J Chem Phys. 2009 Mar 28;130(12):124306. doi: 10.1063/1.3095757.
The reaction between HOCO and NO(2) has been examined using the quadratic configuration interaction method to locate the transition states and intermediates involved in the reaction. Analysis of the potential energy surface suggest that two possible intermediates are involved: HOC(O)ONO and HOC(O)NO(2). These new species proceed to form the products, HONO + CO(2) and HNO(2) + CO(2). Reaction channels leading to the formation of CO are energetically noncompetitive with those yielding CO(2). The lower energy pathways produce HONO + CO(2) representing new mechanisms for the formation of HONO, through an exchange of carbon and nitrogen centers.
