Potential Energy Surface Topography and Chemical Reaction Dynamics

(1)利用超球坐标研究原子转移反应的量子力学：用新坐标重新表述了关于旋转自由度的绝热近似和突然近似，并编制了计算机代码。对d + mut、Cl + HBr、Cl + H_2和0 + HCl等反应体系进行了数值应用。势能、表面形貌、反应物质量和玻璃态的影响都可以清楚地显示出来。量子力学隧穿效应在某些情况下被证明是重要的。(2)反应中的旋转转变：提出了IOS-DW和独立事件近似，并成功应用于H + H_2和D + H_2。这些近似表明，机制是明确的。为了节省cpu，需要对计算机代码进行一些改进。(3)多维体系解耦面的发展：引入相空间解耦面的概念，并将其用于反应分析。解耦。证明了条件对预测经典混沌是有用的。

(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.