The Theoretical Studies Of Stereodynamics For HOF System

The stereo-chemical dynamics is an advanced research field of chemical reaction dynamics, which mainly refers to molecule moving in three-dimensional space and the aligned and oriented distribution of product. It plays an important role in any chemical reaction. The investitagation of the stereo-chemical dynamics includes two aspects:the reactant vectorial selectivity, scalar properties, vector properties and the relationship between vector properties. We focused on the research of the product rotational angular momentum alignment and orientation in this thesis. That is a principle aspect of the dynamical stereochemistry.The investigation of HOX (X=halogen) system is involved in the atmospheric science and environment protection. Fluorine has the least electron number and the smallest atomic mass in the halogen family. Compared to the other HOX (X=Cl, Br and I), OHF is one of the most basic and the most important triatomic system.. O(1D,3P) of the HOF system reaction, plays an important role in the catalytic cycle of destroy ozone. Therefore, the study of stereodynamic of HOF system is a significant topic.In this thesis, the stereodynamics of F(2P)+OHO(2Π)â†'HF(1Σ+)+O(1D,3P) reaction and H+OF reaction have been studied using quasiclassical trajectory (QCT) method on the’A’,3A’and3A" potential energy surfaces constructed by Gomez-Carrasco et al. The scalar properties and the vector properties such as the direction of the reagent relative velocity vector, the direction of the rotational angular momentum, and the vector cooratlations, have been calculated and discussed. Furthermore, the influence of the collision energy, isotopic effect and the initial excitation effect on the stereodynamics has also been calculated.The calculation results indicate that the product rotational angular momentum not only aligns, but also orientes. Furthermore, the correlation vectors of the H+OF and F+OH reaction reflects the characteristic of anisotropism. Since the different characters of three potential energy surfaces, the two reactions have different stereodynamic properties. Moreover, the degrees of stereodynamics depending on the collision energy, isotopic effect and initial excitation effect are different on the same potential energy surface.