Change in charges of the atoms adsorbed to the 10 nearest H₂O molecules for formation of CO₂ (panel A) and NO₂ (panel B) as a function of ρ (C–O_B or N–O_B) distance. At low temperatures, the reaction probability completely depends on the diffusion of species for which charges fit well at asymptotic. At close range (ρ ∼ 2 Å and shorter) bonded interactions dominate. Finally, at equilibrium, correct charges are achieved by the fitted function. Filled circles and solid line refers to ab initio determined and fitted charges, respectively. Color code: C and N atoms (blue) and atomic oxygen O_B (red).