Theories of Chemical Reaction Dynamics

这一研究项目始于1989年，目的是发展化学反应动力学的新理论方法。参与这个项目的每个研究人员都属于三个研究小组之一：(1)气相化学反应的基本过程，(2)激发态分子的电子弛豫动力学，(3)凝聚相反应，对第一组来说，是在量子力学框架内计算反应散射截面的理论方法之一。我们成功地进行了原子-双原子体系反应的第一性原理计算。发展了化学反应的半经典理论。特别是提出了经典混沌运动的量子化新公式。第二组对激光控制化学反应路径的条件进行了理论研究。我们还计算了光解反应的势面，考察了势面对反应动力学的影响。第三组研究了水中的集体运动，这是理解溶液中化学反应的重要线索。我们还对溶液化学反应的动力学进行了理论研究，如菲与二甲基苯胺的光诱导电子转移反应和电子-离子复合反应。对分子在金属表面吸附的动力学理论进行了深入的研究，取得了丰硕的成果，为我国化学反应动力学研究的发展做出了贡献。

This research project started in 1989 with the aim to develop new theoretical methods of chemical reaction dynamics. Each investigator participated in this project belonged to one of the three research groups:(1) elementary processes of gas phase chemical reactions, (2) electronic relaxation dynamics of excited state molecules, and (3) reactions in condensed phase.For the first group, theoretical methods to calculate the cross section of reactive scattering within the framework of quantum mechanics were the one of objects. We succeeded to carry out the first principle calculations for the reactions of atom-diatomic systems. The semiclassical theories of chemical reactions were also developed. In particular, the new formulation of quantization for the classical chaotic motion was proposed.In the second group, theoretical studies to find out the condition to control the chemical reaction paths by the laser beam were carrier out. We also calculated the potential surfaces of photodissociation reactions and examined the role of potential surfaces on the reaction dynamics.In the third group, the collective motion in water was studied because it is an important clue to understand the chemical reactions in solution. We also carried out theoretical studies on the dynamics of solution phase chemical reactions such as the photoinduced electron transfer reaction between anthracene and dimethylaniline and electron-ion recombination reaction. The dynamics theories of adsorption of molecules on the metal surfaces were further investigated.In conclusion, this research project was fruitful and contributed to the development of researches of chemical reaction dynamics in our country.