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

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

Mychel E. Varner,*^a Barbara J. Finlayson-Pitts^a and R. Benny Gerber^ab

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* Corresponding authors

^a Department of Chemistry, University of California, Irvine, CA 92697-2025, USA
E-mail: mychelvarner@gmail.com

^b Institute of Chemistry and Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Israel

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.

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Article information

DOI: https://doi.org/10.1039/C3CP55024A
Article type: Communication
Submitted: 28 Nov 2013
Accepted: 20 Jan 2014
First published: 20 Jan 2014

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Phys. Chem. Chem. Phys., 2014,16, 4483-4487

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

M. E. Varner, B. J. Finlayson-Pitts and R. Benny Gerber, Phys. Chem. Chem. Phys., 2014, 16, 4483 DOI: 10.1039/C3CP55024A

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