Study Of Reaction Between CIONO～2 And CI～- On Ice Surface

The emergence of ozone hole caused the concern of the international community. Scientists are focusing on the investigation of the mechanism of ozone hole formation and find several heterogeneous reactions on the PSCs playing key roles in the process.On the surfaces of PSCs, the heterogeneous reaction C1ONO2 + HC1 - HNO3 + C\2 results in changing from the inactive forms of species to the forms of species sensitive to light, then, via several radical-catalyzed reaction cycles, the ozone molecules are depleted.However, HC1 is dissociated on the surface of ices under a very low temperature and form the hydronium ion of the H3O+ Cl- contact ion pair. So, the reaction C1ONO2 + Cl - NO3 + C12 was been attended by many laboratories. In this thesis, method of DFT (Density Functional Theory) was used firstly to study the reaction process of C1ONO2 and Cl. The reaction potential surface in the linear model of (NO3 - Cl - Cl)- was calculated, too. Structure calalysis of H2O molecule was considered in the reaction at last.In this thesis, we also discussed the effect of Bromine atoms in the depletion of ozone and studied the reaction mechanism of BrONO2 +Br, which offered accurate data of chemistry calculation.Our research results are consistent with field observations andexperimental results up to now, and can explain ozone holes in the springtime and summertime of the Antarctic stratosphere and ozone depletion of the Arctic stratosphere, as well as "the low value ozone area" in the Qing Zang plateau's space of China.