HOSO2−H2O Radical Complex and Its Possible Effects on the Production of Sulfuric Acid in the Atmosphere

The optimized structure, rotational constants, vibrational frequencies, changes in spin density, and binding energy are calculated for HOSO 2 −H 2 O using ab initio molecular methods. Structurally, the OH bond of HOSO 2 increases in length upon formation of the complex, and the SO bond shortens. The OH stretching frequency of HOSO 2 is red-shifted 561 cm -1 from its isolated monomer, and the intensity is increased 10-fold. The initial spin density of the separate monomers is rearranged into a ring pattern surrounding the ring structure of the complex. The complex is bound by 10.6 kcal mol -1 .