Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study.
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.
Department of Chemistry, University of California, Irvine, CA 92697-2025, USA. mychelvarner@gmail.com.
Mychel E
ME
Varner
Barbara J
BJ
Finlayson-Pitts
R Benny
RB
Gerber