Theoretical Chemistry of Molecular Processes in Atmospheric Environment

计算化学现在不仅有助于分析实验数据，而且还可以提供有关化学和物理问题的原始数据和信息。地球、太阳和行星的大气层主要由简单分子组成。地球对流层和平流层中参与化学过程的分子种类，除了生物物质外，也不是大分子。因此，计算化学在大气环境研究中具有极大的潜力。但是，还没有太多的探索。在这个项目下，我们进行了以下几个方面的研究：1）N_2和CO等基本分子光谱性质的精确计算; 2）水簇阴离子和水合第一族金属簇的结构和光谱性质。一种新型键合的发现，电子-氢键; 3）饱和烃与羟基自由基的反应; 4）异戊二烯与羟基自由基反应引发的一系列反应; 5）电离层D区H_3O^+的生成反应; 6）BSSE自由分子轨道理论的发展与投影算符形式化; 7）稀有气体原子溶剂化的第1族金属离子的结构和稳定性。

Computational chemistry now not only helps to analyze the experimental data but also provides original data and information on chemical and physical problems. The atmospheres of the earth, the sun and planets consist mostly of simple molecules. The molecular species involved in the chemical processes in the troposphere and stratosphere of the earth are also not large molecules except for biological substances. Therefore, computational chemistry has a extremely large potentiality in the research of the atmospheric environment. Lt is, however, not much explored yet. Under this project, we have studied the following subjects to demonstrate it.1) Accurate calculations of some spectroscopic properties of the basic molecules such as N_2 and CO.2) Structures and spectroscopic characteristics of water cluster anions and hydrated group 1 metal clusters. The finding of a new type of bonding, electron-hydrogen bond.3) The reactions of saturated hydrocarbons with a hydroxyl radical.4)A series of reactions initiated by the reaction of isoprene with a hydroxyl rqadical.5) The formation reactions of H_3O^+ at the D region of the ionosphere.6) The development of the BSSE free molecular orbital theories with projection operator formalism.7) Structures and stability of a Group 1 metal ion solvated with rare gas atoms.