Ionization of N2O4 in contact with water: mechanism, time scales and atmospheric implications Academic Article uri icon


  • Ionization of N2O4 in and on thin water films on surfaces is believed to be a key step in the hydrolysis of NO2 which generates HONO, a significant precursor to the OH free radical in the lower atmosphere. Molecular dynamics simulations using “on the fly” high-level MP2 potentials are carried out for ONONO2·(H2O) n clusters, n≤ 8, used to mimic the surface reaction, in order to investigate the ionization process and determine its time-scale and mechanism around room temperature. The results are (i) the isolated molecule does not …

publication date

  • April 23, 2009