Intermolecular geometries and energies of the dimers formed between simple aromatic hydrocarbons （benzene, toluene and naphthalene） and sulfate species （sulfuric acid, bisulfate and sulfate） were studied by densit...Intermolecular geometries and energies of the dimers formed between simple aromatic hydrocarbons （benzene, toluene and naphthalene） and sulfate species （sulfuric acid, bisulfate and sulfate） were studied by density functional theory. The AH：H2SO4 complexes were determined by the OH-π H-bond, with H2SO4 acting as the H-bond donor and AHs as the aeeeptor. However, the AHs：HSO4- and AHs：SO4^2- complexes were established by the H-bond, with AHs serving as acid and HSO4 or SO4^2- as alkali. The atmospheric implications of those complexes were strongly supported by their considerable binding energies.展开更多
基金Supported by the National Natural Science Foundation of China(20528706)the China Postdoctoral Science Foundation(20090450385)
文摘Intermolecular geometries and energies of the dimers formed between simple aromatic hydrocarbons （benzene, toluene and naphthalene） and sulfate species （sulfuric acid, bisulfate and sulfate） were studied by density functional theory. The AH：H2SO4 complexes were determined by the OH-π H-bond, with H2SO4 acting as the H-bond donor and AHs as the aeeeptor. However, the AHs：HSO4- and AHs：SO4^2- complexes were established by the H-bond, with AHs serving as acid and HSO4 or SO4^2- as alkali. The atmospheric implications of those complexes were strongly supported by their considerable binding energies.
