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Theoretical Studies of Stereodynamics for Two Typical Reactions

Author: ZhangCuiHua
Tutor: ChenMaoZuo
School: Dalian University of Technology
Course: Physical and chemical
Keywords: Quasiclassical Trajectory Theory Stereodynamics of Reaction Vector-Relation Cross Section
CLC: O643.12
Type: Master's thesis
Year: 2008
Downloads: 81
Quote: 2
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Abstract


Molecular reaction dynamics is a science of studying microcopic feature and mechanism of chemical reaction in molecular and atomic level.With the development of theory and experiment,great achievements have been made in this area and have gotten to a new stage which is state-to-state chemical dynamics.The work that have done by former scientists almost focused on the scalar properties,however,vector properties will present much more useful informantion about the process of reaction,such as velocities and angular momentum possess not only magnitudes that can be directly related to translational and rotational energies,but also well-defined directions of the reaction.Only by understanding the scalar properties together with the vector properties,can the fullest picture of the scattering dynamics be obtained.In this article,we study the dynamic properties of the typical reaction systems H++H2→H++H2,Br+H2→HBr+H by qusicalssical trajectory method.There is a deep well in the potential energy surface of the reaction H++H2→H++H2. Because of the existence of well,there is a complex formed in the transitional state,which results in forward-backward symmetrical scattering.When product in a lower vibrational state, the time for existence of complex will last long and the trend of forward-backward scattering becomes more remarkable.It is suggested that the product rotational polarization is affected lightly by collision energies and strongly by reagent excited states.The product rotational alignments are affected lightly with the collision energies increase,however,when the reagent in a high excited state,the product rotational alignment becomes pronounced.Being different from the system H++H2→H++H2,there is a barrier instead of a well in the ground state of the reaction Br+H2→HBr+H.We mainly study the microcopic properties of the system BrH2 on MB3 and e-LEPS potential energy surfaces by qusiclassical trajectory method.The cross sections gained in MB3 potential energy surface are much larger than that on e-LEPS potential energy surface,which indicate that the geometry in the region far away from the collinear configuration has remarkable influence on the reaction dynamics. The results of P（θr） indicate that the product rotational alignment is very strong,but is not sensitive to the characteristic of potential energy surface.The distributions of P（φr）suggest that the product rotational angular momentum is prefer to rotate in planes paralleled to the scattring plane,and the product polarization is much stronger on MB3 potential energy surface than that on e-LEPS potential energy surface.

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CLC: > Mathematical sciences and chemical > Chemistry > Physical Chemistry ( theoretical chemistry ),chemical physics > Chemical kinetics,catalysis > Chemical kinetics > The mechanism and kinetics of chemical reactions
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