Theoretical Study Of The Dynamics For The System H+NeH~+

With the development of the reactions of ion-molecules, the range of application of it is wider and wider. In order to understand those interesting phenomena including interstellar processes, planetary ionospheres, and electric discharges well, the reactions of ion-molecules containing rare gas atoms are very necessary to investigate. Therefore, the scattering of protons of rare gas atoms has been the object of numerous studies in the past last three decades. Most of the studies have focused on the reaction Ne+H2 â†' H+NeH+, its reverse reaction H+NeH+â†' Ne+H2 and those isotopic effects. However, the exchange reaction H+NeH+ â†'H+NeH+ has seldom been studied to date. We will adopt a QCT calculation on the new LZHH PES in this paper to shed more light on this exchange reaction. Based on the lasted ab initio potential energy surface(PES) constructed by LV et al, the reaction dynamic properties of H+NeH+ â†'H+NeH+ and its isotopic reactions on the ground state PES have been studied and the mechanisms have been deeply explored. We investigated its stereodynamics properties, as well as the collision energy, vibrational and rotational excitation and isotopic influences on the stereodynamics.Firstly, we studied the effect of collision energy on the title reaction. The results indicate the decreasing tendency of integral cross section at low collision energy and increasing tendency of integral cross section at high collision energy. The tendency of forward scattering increases quickly with the increasing of collision energy. The product rotational angular momentum vector j’ is preferentially oriented along the positive direction of y-axis at low collision energy, and preferentially oriented along the negative direction of y-axis at high collision energy.Then, we studied the effects of reagent NH+ ro-vibration excitation on the dynamics properties of the H+NeH+â†'H+NeH+ reaction. The results show that the tendency of backward scattering increases quickly with the increasing of v and j. The product rotational angular momentum vector j’ is not only aligned, but also oriented along the y-axis. With the increasing of reagent vibration angular momentum vector v, the align em ent effect of product rotational angular momentum j’ firstly becomes stronger and then weaker. With the increasing of reagent rotational angular momentum j,the alignement effect of product rotational angular momentum j’ becomes weaker. Ro-vibration excitation of reagent strengthens the trend of orientation effect of product rotational angular momentum j’.Finally, we studied the vector corrections between reagents and products for H+ NeH+/NeD+/NeT+(v=0,j= 0)â†' H/D/T+NeH- reactions and H/D/T+NeH-(v= 0, j= 0) â†'H+ NeH+/NeD+/NeT+ reactions. With the increasing of attack atom’s mass or target molecular’s mass, forward scattering becomes weaker slightly, backward scattering becomes stronger greatly. With the increasing of attack atomic’s mass, alignement effect of product NeH+/NeD+/NeT+rotation angular momentum j’ becomes strong. With the increasing of target molecule’s mass, alignement effect of product NeH+/NeD+/NeT+ rotation angular momentum j’becomes stronger. With the increasing of attack atomic’s mass, orientation effect of product NeH+/NeD+/NeT+ rotation angular momentum j’ becomes stronger. With the increasing of target molecule’s mass, orientation effect of product NeH+/NeD+/NeT+rotation angular momentum j’firstly becomes stronger then becomes weaker.In this work, We found some interesting phenomena and conclusions in the process of study and given reasonable explanations of them using stereodynamics theoretical. The study enriches the theory of the stereo-dynamics on complex of NeH2+.