Atomic And Polyatomic Partial Construction And Study Of The Potential Energy Surface

In recent years,the research on the scattering resonance state is always the important frontier work in the chemical dynamics research area.The scattering resonance state shows definitive application in most chemical reactions because it controls some key properties of the reaction system,i.e.,the ratio of the products,the distribution of the energy and the space of the products.It is necessary to study and analyze the scattering resonance states in detail for exploring the detailed mechanism of the chemical reactions,increasing the ratio of the utilization of all kinds of the energy forms(translational energy,rotational energy,vibrational energy and electric excited energy,etc.)and how to control the direction and the velocity of the chemical reaction.The scattering resonance state in the chemical reactions is an integrative quantum effection and mainly involves the synthetical research of the quantum chemistry theory and the reactive scattering theory.Above all,the potential energy surface(PES)of the chemical reaction is the most important tool for the research on the scattering resonance states.By the calculation and the analysis of the PES,we can obtain much information about the scattering resonance states,such as,the resonance energy,the resonance width and the lifetime of the resonance.In most recent years,the rapid developments of the experimental research on the scattering resonance states accelerated the theoretical research work consumedly.The most remarkable achievements are the high-resolution threshold photodetachment spectroscopy results of the D M Neumark et al.and the crossed molecular beams experiments performed by Kopin Liu.They made the extraordinary contributions in the dynamic research area.But there are still lots of unsolved problems of the theoretical research on the scattering resonance states.In this dissertation,the scattering resonance states in several heavy-light-heavy reactive systems are analyzed with the dynamic theory.The main contents are introduced as follows. A new method to calculate the lifetime of the resonance states is developed in this paper.With the PPES of target reactions,the lifetime matrix of the reactive system in the transition region is constructed;so as to we can calculate some characters of the scattering resonance states,such as,the resonance lifetime directly. In section 1,the theoretical basis for the construction of the lifetime matrix is discussed in detail,and the common calculational methods in the experimental aspect and the theoretical aspect are compared with each other.Depending on the construction of the PPES,the relevant dynamic research on the four HBrH system, Br+HBr(v)→BrH(v')+Br is performed with this theoretical method.And we obtained some characteristic data that well explained the achievement of the experimental research on the scattering resonance states.