Quasiclassical Trajectory Calculation On Reactions O+HBrâ†'OH+Br And Its Reverse

Over the past decades, some significant achievements have been made on the side oftheoretical and computational chemistry. One of the progresses is that the quasi-classicaltrajectory (QCT) method has been widely carried out to analyze the dynamics of chemicalreactions, especially for the reaction systems with large mass. Meanwhile, Han et al. havedeveloped the stereo-dynamics quasi-classical trajectory method to cope with the productrotational polarization. So far, many chemical reactions have been studied for their productrotational polarization. Moreover, this kind reaction ofΟ+HXâ†'ΟH+X(X=F,Cl,Br,I)has been deeply studied. On the one hand, thereaction ofΟ+HXâ†'ΟH+X(X=F,Cl,Br,I)not only is the elementary reaction withHeavy-Light-Heavy(HLH) mass system that makes the product rotation strongly alignedabout the direction of the relative velocity, but also contains the important atom shiftprocess about H. On the other hand, the halogenated compounds have been widely studiedfor their large abundance in nature and the importance for environmental protection andhuman health.We have mainly investigated this kind reaction ofΟ（1~D）+HBrâ†'ΟH+Br. In thestratosphere, HOBr is an important atmospheric species related with some photochemicaland heterogeneous processes affecting the stratospheric ozone abundance. Therefore, inorder to know the influence of the photolysis and the stability of HOBr on the catalyticremoval of ozone in the atmosphere, several experimental studies have been carried out.Thus, the reaction of O（1~D）+HBr is worth being studied in the field of molecular reactiondynamics.In this essay, we have employed the method of quasi-classical trajectory (QCT) tostudy the three-dimensional dynamical properties of the reaction Ο（1~D）+HBrâ†'ΟH+Br. The remainder of this paper is organized as follows. The basiccontent of the molecular reaction dynamics and stereodynamics and their present conditionare introduced in section one. The basic theories of QCT are presented in Section two. Thevector correlations of the atomic and molecular reaction are presented in Section three. Thethree-dimensional dynamical properties of the reaction O+HBr are presented in Sectionfour. The conclusions of the paper are presented in Section five.Among of the five contents, the fourth content is our main work during the period ofpostgraduate. In the Section four, firstly, the influence of collision energy to thethree-dimensional dynamical properties of the reactionΟ（1~D）+HBrâ†'ΟH+Brisstudied on the base of X1A’collinear potential energy surface, thereby some relevant andimportant conclusions have been obtained. Secondly, on the base of this premise, thethree-dimensional dynamical properties of the title reaction and its isotopic substitutionreaction O+DBrâ†'OD+Br have been compared and analyzed, revealing the significantinfluence of isotope effect to the three-dimensional dynamical properties of the atomic andmolecular reaction. Thirdly, the effect of the reactant rotational excitation (v=0，j=0，6, 12)on the stereodynamical properties of the reaction O+HBrâ†'OH+Br have been investigated.At last, the relevant conclusions of the isotope effect on the scalar properties of the reactionO+HBrâ†'OH+Br and O+DBrâ†'OD+Br have been obtained.