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

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

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

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.

Original language	English
Pages (from-to)	4483-4487
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	16
Issue number	10
DOIs	https://doi.org/10.1039/c3cp55024a
State	Published - 14 Mar 2014

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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 M{\o}ller-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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AU - Benny Gerber, R.

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

Abstract

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