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

  • Author(s): Varner, ME
  • Finlayson-Pitts, BJ
  • Benny Gerber, R
  • et al.
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. © 2014 the Owner Societies.

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