Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study

Citation:

Varner, M. E. ; Finlayson-Pitts, B. J. ; Gerber, B. R. Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2014, 16, 4483-4487.

Abstract:

The reaction of (NO+)(NO3-) with water is modelled in ONONO2. (H2O)(4) clusters. Molecular Dynamics simulations using second-order Moller-Plesset perturbation (MP2) theory support the feasibility of the reaction of a charge-separated species to produce HONO and nitric acid.