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.
Highlights
Title Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study
The reaction of (NO+)(NO3À) with water is modelled in ONONO2Á (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
Summary
Title Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study. Authors Varner, Mychel E Finlayson-Pitts, Barbara J Gerber, R Benny
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