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Reaction of a charge-separated ONONO 2 species with water in the formation of HONO: an MP2 Molecular Dynamics study
Abstract
The reaction of (NO(+))(NO3(-)) with water is modelled in ONONO2·(H2O)4 clusters. Molecular Dynamics simulations using second-order Møller-Plesset perturbation (MP2) theory support the feasibility of the reaction of a charge-separated species to produce HONO and nitric acid.
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