The formation of sulfuric acid (H2SO4), nitric acid (HNO3), acetic acid (CH3C(O)OH), and formic acid (HC(O))H) complexes with ammonia (NH3), amidogen radical (NH2), and imidogen radical (NH) was studied using natural bond orbital calculations. The equilibrium structures, binding energies, and harmonic frequencies were calculated for each acid-NHx complex using hybrid density functional (B3LYP) and second-order Møller-Plesset perturbation approximation methods with the 6-311++G(3df,3pd) basis set. The results presented here suggest that the effect of NH2 on the formation of new condensation nuclei will be similar to that of NH3, but to a lesser degree and confined primarily to complexes with H2SO4 and HNO3. The NH radical is not expected to play a significant role in the formation of new atmospheric condensation nuclei.
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See supplementary material at http://dx.doi.org/10.1063/1.3664302 for Tables S1-S12.
© 2011 American Institute of Physics.
2011
American Institute of Physics
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