二次有机气溶胶中化学组分的形成机理及其结构和性质的研究

The quantum chemical ab initio calculation and density functional methods used to researche and explore the components transformation of secondary organic aerosol(SOA), and to analyse and explore the chemical reaction mechanism of components precursors of SOA, and its molecular structure characteristic. The geometry configuration of chemical components of the SOA forecasted, their aromaticity, intermolecular interaction energies, electronic structure, and electronic properties researched.The stability, and the interaction way, and the bond properties of chemical components of the SOA analysed by the correlative hot chemical parameter, and the ionization energies, atomicity energis etc. And to calculate vibration frequency, the vibration spectrum of steady configuration analysed and forecasted. Accding to the results explore the form law of the secondary organic aerosol, and exert look forward of thoery in research of organic aerosol, and provide the reliably academic gist for the study and analysis of atmosphere aerosol, and make offer for new direction of deploitation and exploring in research of the atmosphere chemistry.

用量子化学从头计算、密度泛函方法，研究探索二次有机气溶胶中化学组分的转化,分析和预测其前体物的反应机理以及分子结构特征。预测二次有机气溶胶化学组分的几何构型，研究其电子结构、芳香性、分子间作用能、电子性质；通过相关的热化学参数、原子化能、离子化能等，分析二次有机气溶胶化学组分的稳定性、相互作用方式、键的性质等，计算相应的振动频率,预测或验证稳定构型的振动光谱,根据所得结果对二次有机气溶胶形成的规律进行理论探讨。在有机气溶胶研究中发挥理论的前瞻性，为大气气溶胶的研究和分析提供可靠的理论依据，为开拓和探索大气化学研究的新方向做贡献。