Ab initio Study on Photolysis of Chlorine Nitrate and Its Isomers I.Inverstrigation for Reaction Mechanism of ClONO₂→Cl+NO₃

This paper discussed chlorine nitrate that causes ozone lost in the stratosphere, using quantum chmistry ab initio calculation. Six isomers of ClONO₂ has been studied at MP2/6-31G^* theory level and comformation A is the most stable structure of them. While reaction mechanism of ClONO₂→Cl+NO₃ has been studied as the primary path of ClONO₂ photolysis: The transition state TS1 has been found and it needs over energy barrier 2.88eV to pass TS1 from initial state to final state.