Reaction of a charge-separated ONONO2 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.