Development of pioneering theories of dynamics and interdisciplinary studies of chemical reaction phenomena

在过去的两年中，成功地进行了研究总结如下：1。气相电子激发态的基元反应过程和动力学过程。(1)三体散射理论中的问题，如横截面的概念和发散问题已经研究（市村）。(2)反应动力学研究：（i）配位化合物的反应性（Aono），（ii）原子转移反应的近似量子力学方法的开发和应用（中村），（iii）二聚体的光解以研究反应的取向依赖性（kajimoto）。(3)电子激发态动力学过程的研究，（i）苯S_1态（Kato）的无辐射衰变，（ii）Lanczos-递归谱和有限元法（岩田）等数值方法的发展和应用，（iii）分子Rydberg态Stark效应的MQDT公式（Sakimoto），（iv）分子超激发态及其动力学过程的计算（Shimamura，Takagi，中村）和（v）共振多光子跃迁的密度矩阵公式（Fujimura）.分子组装中的动力学过程。(1)正μ介子在凝聚介质中弛豫过程的路径积分公式。(2)用分子动力学方法研究了光激发乙烯在Ar和水溶剂中的能量弛豫和水的大能量涨落。(3)广义主方程的推导，团簇的电子附着和蒸发，固体表面的光激电场脱附，以及电子交换原子表面散射过程（Tsukada）的研究。

Researches successfully performed in the past two years are summarized as follows: 1. Elementary reaction processes and dynamic processes of electronically excited states in gas phase. (1) Problems in three-body scattering theory such as the concept of cross section and the divergence problem have been investigated (Ichimura). (2) Research on reaction dynamics: (i) reactivity of coordination compounds (Aono), (ii) development and application of approximate quantum mechanical methods to atom transfer reactions (Nakamura), (iii) photodissociation of dimer to investigate orientation dependence of reaction (kajimoto). (3) Research on dynamic processes of electronically excited states, (i) nonradiative decay of benzene S_1 state (Kato), (ii) development and application of nu merical methods such as the Lanczos-Recursive spectrum and the finite element method (Iwata), (iii) MQDT formulation of Stark effect of molecular Rydberg states (Sakimoto), (iv) calculation of molecular superexcited states and their dynamic prooesses (Shimamura, Takagi, Nakamura) and (v) formulation of resonant multiphoton transitions in terms of density matrix (Fujimura).2. Dynamic processes in molecular assemblies. (1) Formulation of relaxation process of positive muon in condensed medium in terms of path integral (kitahara). (2) Energy relaxation of photoexcited ethylene in Ar and water solvent, and large energy fluctuation of water studied by the MD method (ohmine).(3) Derivation of generalized master equation, investigations of electron attachment to and evaporation of clusters, photostimulated electric field desorption on solid surface, and electron exchange atom-surface scattering process (Tsukada).