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 |
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Pages (from-to) | 4483-4487 |
Number of pages | 5 |
Journal | Physical Chemistry Chemical Physics |
Volume | 16 |
Issue number | 10 |
DOIs | |
State | Published - 14 Mar 2014 |