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

开拓性动力学理论的发展和化学反应现象的跨学科研究

基本信息

批准号：
61303001
负责人：
NAKAMURA Hiroki
金额：
$ 2.69万
依托单位：
Okazaki National Research Institutes
依托单位国家：
日本
项目类别：
Grant-in-Aid for Co-operative Research (A)
财政年份：
1986
资助国家：
日本
起止时间：
1986 至 1987
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-61303001/
关键词：
Reaction dynamics Nonradiative transition Finite element method Superexcited state Quantum defect theory Resonant multiphoton process Nonadiabatic transition Energy relaxation Molecular dynamics method Solution Master equation Photod

项目摘要

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).

近两年成功开展的研究总结如下：1。气相电子激发态的基本反应过程和动态过程。(1)研究了三体散射理论中的一些问题，如截面的概念和散度问题（Ichimura）。(2)反应动力学研究：(1)配位化合物的反应活性（Aono）；(2)原子转移反应近似量子力学方法的发展和应用（Nakamura）；(3)二聚体光解反应的取向依赖性研究（kajimoto）。(3)电子激发态动态过程的研究，(i)苯S_1态的非辐射衰变（Kato），（ii） Lanczos-Recursive谱和有限元法等数值方法的发展和应用（Iwata），（iii）分子Rydberg态Stark效应的MQDT公式（Sakimoto），（iv）分子超激发态及其动态过程的计算(Shimamura, Takagi，(v)用密度矩阵表示共振多光子跃迁的公式（Fujimura）.2。分子组装中的动态过程。(1)用路径积分表示凝聚态介质中正介子的弛豫过程（kitahara）。(2)用MD方法研究了光激发乙烯在Ar和水溶剂中的能量松弛，以及水的大能量波动（ohmine）。(3)广义主方程的推导、团簇的电子附着和蒸发、固体表面的光激发电场解吸以及电子交换原子表面散射过程的研究（Tsukada）。