【摘 要】
：
Intermolecular geometries and energies of the dimers formed between simple aromatic hydrocarbons (benzene,toluene and naphthalene) and sulfate species (sulfuric
【机 构】
：
Research Center of Environmental Engineering and Management,State Key Laboratory of Organic Geochemi
【基金项目】
：
the China Postdoctoral Science Foundation;国家自然科学基金
论文部分内容阅读
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 acceptor.However,the AHs:HSO4-and AHs:SO42-complexes were established by the H-bond,with AHs serving as acid and HSO4-or SO42-as alkali.The atmospheric implications of those complexes were strongly supported by their considerable binding energies.
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