Potential Energy Surface Topography and Chemical Reaction Dynamics

点击翻译按钮获取中文摘要

(1) Quantum mechanical study of atom transfer reactions with use of the hyperspherical coordinates: The adiabatic and sudden approximations with respect to rotational degrees of freedom were reformulated in terms of the new coordinates, and the computer codes were developed. Numerical applications were made to the following reaction systems: d + mut, Cl + HBr, Cl + H_2 and 0 + HCl. Effects of potential energy surface topography, reactants masses, and vitrational states can be made clear. Quantum mechanical tunneling effect was shown to be important in some cases.(2) Rotational transitions in reactions: IOS-DW and independent events approximations were proposed and successfully applied to H + H_2 and D + H_2. Mechanisms were shown to be clarified by these approximations. Some improvements are found to be necessary in computer code to save cpu.(3) Development of decoupling surface in multi-dimensional system: Concept of decoupling surface in phase space was introduced and used to analyze reaction. The decoupling. condition was shown to be useful for predicting classical chaos.