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THEORETICAL STUDY OF VIBRATIONAL TRANSITION ATOM EXCHANGE REACTION, AND DISSOCIATION PROCESSES OF VIBRATIONALLY HIGHLY EXCITED MOLECULES BY IMPACT OF ATOMS

振动跃迁原子交换反应和原子撞击引起的高振动激发分子解离过程的理论研究

基本信息

批准号：
08640515
负责人：
ONDA Kunizo
金额：
$ 1.15万
依托单位：
SCIENCE UNIVERSITY OF TOKYO
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
1996
资助国家：
日本
起止时间：
1996 至 1997
项目状态：
已结题

项目摘要

1. Collision system investigated. We have investigated collision systems of He + HィイD3+(/)2ィエD3 and H + HィイD22ィエD2, in which interaction potential energy surfaces are available with sufficient accuracy, under a collinear configuration at the total energy from 2 to 10 eV by solving the quantum mechanically proper Schrodinger equation with our numerically accurate method. We have studied collision dynamics for all the vibrational states of HィイD22ィエD2 as an initial vibrational state by exactly taking into account coupling among vibrational elastic and inelastic, atom exchange reaction, and dissociation channels. This is the first investigation for the H + HィイD22ィエD2 collision system with the realistic potential energy surface at the total energy above the dissociation energy of the HィイD22ィエD2 molecule.2. Results. The following subjects have been investigated thoroughly and interesting results have been gained. Some of them have already been published and others are in preparation for publ … More ication.(1) Dependence of probabilities of vibrational transitions, atom exchange reactions, and dissociation in a collinear collision of He with HィイD3+(/)2ィエD3(υィイD2iィエD2) on the total energy;(2) Dependence of probabilities of vibrational transitions, atom exchange reactions, and dissociation in a collinear collision of He with HィイD3+(/)2ィエD3(υィイD2iィエD2) on the initial vibrational state υィイD2iィエD2;(3) Isotope effect on collision dynamics between He and HィイD3+(/)2ィエD3(υィイD2iィエD2);(4) Dependence of probabilities of vibrational transitions, atom exchange reactions, and dissociation in a collinear collision of He with HィイD22ィエD2(υィイD2iィエD2) on the total energy;(5) Dependence of probabilities of vibrational transitions, atom exchange reactions, and dissociation in a collinear collision of He with HィイD22ィエD2(υィイD2iィエD2) on the initial vibrational state υィイD2iィエD2;(6) Isotope effect on collision dynamics between He and HィイD22ィエD2(υィイD2iィエD2);(7) Role of two-body and many-body interaction potentials in collision dynamics between atoms and molecules. Less

1. 碰撞系统调查。我们用数值精确的方法求解量子力学固有的薛定谔方程，研究了总能量为2 ~ 10 eV的共线构型下He + H + H * * * D3+(/)2 * * * * D3和H + H * * * D22 * * * D2的相互作用势能面具有足够精度的碰撞系统。我们精确地考虑了振动弹性和非弹性之间的耦合、原子交换反应和解离通道之间的耦合，研究了作为初始振动态的H _ (_) _ (_) _ (22) _ (_) _ （D2）的所有振动态的碰撞动力学。这是第一次对H + H * * * D22 * * * D2分子在总能量高于H * * D22 * * * D2分子解离能时的实际势能面进行研究。结果。对下列主题进行了深入的研究，并获得了有趣的结果。其中一些已经出版，另一些正在准备出版。(1) He与H φ φ D3+(/)2 φ φ φ D3（υ φ φ φ D2i φ φ D2）共线碰撞中振动跃迁、原子交换反应和解离的概率与总能量的关系；(2) He与H φ φ D3+(/)2 φ φ φ D3（υ φ φ φ D2i φ φ D2）共线碰撞中振动跃迁、原子交换反应和解离概率对初始振动态υ φ φ D2i φ φ D2的依赖性；(3) He与H φ D3+(/)2 φ D3（υ φ D2i φ D2）碰撞动力学的同位素效应；(4) He与H φ φ D22 φ φ D2（υ φ φ D2i φ φ D2）共线碰撞中振动跃迁、原子交换反应和解离的概率与总能量的关系；(5) He与H φ φ D22 φ φ D2共线碰撞（υ φ φ D2i φ φ D2）的振动跃迁、原子交换反应和解离概率对初始振动态υ φ φ D2i φ φ D2的依赖性；(6) He与H φ φ D22 φ φ D2（υ φ φ D2i φ φ D2）碰撞动力学的同位素效应；(7)二体和多体相互作用势在原子与分子碰撞动力学中的作用。少