Quantum Dynamics Study Of Cs₂ Molecular Photoionization And S⁺+ H₂ ?SH⁺+ H Reaction

Because the interaction of laser field and molecule has extensive application value in the detection of material structure,quantum calculation,controlled chemical reaction,atmospheric environment governance,defense and military construction,etc.,the role of related research in theory and experiment has received more and more attention.Molecular reaction dynamics starts from the atomic and molecular levels,and studies the structure,properties,and effects of various transient substances in the molecular reaction process.It also can study the state-state reaction dynamics and the in-depth study of the interaction between molecular coherent states to clarify the inherent laws of chemical reactions.With the development of experiment on molecular reaction dynamics,the ability to calculate quantum chemistry has also been greatly improved.With the development of theoretical calculation technology and the improvement of calculation,researchers have been able to theoretically calculate the structure and properties of excited states of molecular systems through quantum chemical methods.This work is based on the quantum time-wave packet method to study the ionization process of diatomic molecules under laser field,and on the quantum state-state method to study the dynamic behavior on the precise potential energy surface.The main work is summarized as follows:In chapter 1,we briefly introduce the research significance and research progress of molecular reaction dynamics.In chapter 2,we mainly introduce the wave packet dynamics and solve the Schr???dinger equation by the time wave packet method.The Split Operator-Fourier transform method is implemented to propagate wave packets.In this process,we can observe the manifestation of the double-well potential structure in the molecular ionization process.In chapter 3,the photoionization process of Cs₂ molecule with double-well potential is discussed.By adjusting the frequency,intensity,and delay time of the laser pulse,the effect of laser on molecular photoionization and its control process is explored.The results of the photoelectron spectrum can help us better understand the two-step photoionization process.In chapter 4,the quantum state-state calculation method is used to study the dynamic behavior of the S⁺+ H₂ ?SH⁺+ H reaction on the precise potential energy surface.Through the calculation results of reaction probability,integral cross section,product distribution and differential cross section we obtain the features of an abstract reaction.In chapter 5,we summarize the two research works in this article,and then look forward to the future work.