HNO3-NHx, H2SO4-NHx, CH(O)OH-NHx, and CH3C(O)OH-NHx complexes and their role in the formation of condensation nuclei.
The formation of sulfuric acid (H(2)SO(4)), nitric acid (HNO(3)), acetic acid (CH(3)C(O)OH), and formic acid (HC(O))H) complexes with ammonia (NH(3)), amidogen radical (NH(2)), and imidogen radical (NH) was studied using natural bond orbital calculations. The equilibrium structures, binding energies, and harmonic frequencies were calculated for each acid-NH(x) 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 NH(2) on the formation of new condensation nuclei will be similar to that of NH(3), but to a lesser degree and confined primarily to complexes with H(2)SO(4) and HNO(3). The NH radical is not expected to play a significant role in the formation of new atmospheric condensation nuclei.
Department of Chemistry and Biochemistry, Brigham Young University, Provo, Utah 84602, USA.
Jared
J
Clark
Sambhav
S
Kumbhani
Jaron C
JC
Hansen
Joseph S
JS
Francisco