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

Research output: Contribution to journalArticlepeer-review

30 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 languageEnglish
Pages (from-to)4483-4487
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number10
DOIs
StatePublished - 14 Mar 2014

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