The Calculational Simulation Of Molecule Reaction Dynamics

The dynamics of molecular reaction is a science of studying the microcosmi c state and mechanism of the chemical reaction. It, being anew branch of the chemical reaction, is developed rapidly and causes the develop ment of the other branches of the chemical reaction. Based on hypothesis of the division of electronic and core motion, the rea ction could be simulated by the particles motion on the giving potentional energ y surface. London-Eyring-Polanyi-Sato (LEPS) potential energy surface has been u sed to construct the potential energy surface. Quasiclassical trajectory (QCT) method has been used to investigate the ef fect of reagent vibrational excitation, translational excitation and rotational excitation on reaction systems. So the endothermic reaction Sr+HF ? SrF+H is st udied deeply by QCT method in this paper. The calculated results show the SrF vi brational distributions are quite similar irrespective of whether the reagent en ergy is in translation or in vibration. The relative cross section increases wit h collision energy to about 11 .5kcallmole and then levels off. For each initial HF rotational level (J= 1-3), a nearly statistical distribution of product vibr ational energy is obtained and the vibrational distribution peak at vO, decreasi ng monotonically thereafter. However,with increase of the initial rotational sta te of HF ,the population of the higher vibrational states of SrF product increas es. The calculated results are in good agreement with experimental results. Mean while ,we initially investigated the effect of reagent alignment on the product state distribution.Moreover, The stereo dynamics on the reaction are discussed, too.