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.

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-03, Vol.16 (10), p.4483-4487
Main Authors: Varner, Mychel E, Finlayson-Pitts, Barbara J, Gerber, R Benny
Format: Article
Language:English
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Summary: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp55024a