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

Mychel E Varner; Barbara J Finlayson-Pitts; R Benny Gerber

doi:10.1039/c3cp55024a

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

Phys Chem Chem Phys. 2014 Mar 14;16(10):4483-7. doi: 10.1039/c3cp55024a.

Authors

Mychel E Varner¹, Barbara J Finlayson-Pitts, R Benny Gerber

Affiliation

¹ Department of Chemistry, University of California, Irvine, CA 92697-2025, USA. mychelvarner@gmail.com.

PMID: 24473238
DOI: 10.1039/c3cp55024a

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.