Dynamical Theory Study On The Three Atomic Molecule System Containing Li Under Low Collision Energy

In recent decades,with the continuous development of theory and experiment,the field of molecular reaction dynamics has been greatly expanded.Because of the characteristics and properties of Li,H and F,LiHF system and LiHH system play an important role in the field of molecular reaction dynamics.Although these two systems contain few electrons,they are rich in chemical properties.In the third chapter of this article,stereodynamics for Li+DF/TF?Li F+D/T reactions are studied using the quasi-classical trajectory method based on a new PES constructed by Aguado and Paniagua [J.Chem.Phys.119(2003)10088].In the fourth chapter,the dynamic properties of the exothermic decomposition reaction H+HLi?H2+Li and displacement reaction Ha+HbLi?HaLi+Hb and their corresponding isotope effect are discussed and analyzed about the LiHH system.For Li HF system,we study the impact of collision energy,isotope effect,vibrational excited state and rotational excited state on its dynamics.The product angular distributions of()rP?,()rP?and polarization-dependent differential cross sections(PDDCSs),which reflect the vector correlation,are calculated and discussed.It is found that Li+DF/TF?Li F+D/T reaction product molecules have obvious scattering properties.Furthermore,the collision energy,isotope effect,vibration excited state and rotational excitation state have influence on the polarization strength of the product molecule.In addition,we also find that the probability of Li+DF/TF?Li F+D/T reaction is most sensitive to vibration excitationThe results of the LiHH system show that under the same conditions,the LiHH system undergo simultaneously the exothermic decomposition reaction and the displacement reaction.However,the probability of the exothermic decomposition reaction is much greater than that of the displacement reaction.In addition,when the collision energy and vibration quantum number increases,the probability of occurrence of exothermic decomposition reaction are reduced,and the probability of the displacement reaction increase.The exothermic decomposition reaction and displacement reaction product molecules of the LiHH system have anisotropic properties.What's more,the polarization intensities are affected by the collision energy,isotope effect,vibration excited state and rotational excitation state.