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Issue 10, 2014
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Reaction of a charge-separated ONONO2 species with water in the formation of HONO: an MP2 Molecular Dynamics study

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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.

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

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Article information


Submitted
28 Nov 2013
Accepted
20 Jan 2014
First published
20 Jan 2014

Phys. Chem. Chem. Phys., 2014,16, 4483-4487
Article type
Communication

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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