Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study.
- Author(s): Varner, Mychel E
- Finlayson-Pitts, Barbara J
- Gerber, R Benny
- et al.
Published Web Locationhttps://doi.org/10.1039/c3cp55024a
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.