Reaction of a charge-separated ONONO2 species with water in the formation of HONO: An MP2 Molecular Dynamics study
- Author(s): Varner, ME
- Finlayson-Pitts, BJ
- Benny Gerber, R
- 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. © 2014 the Owner Societies.
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