Theoretical Study of the Cs Isotope Exchange Reaction of CsI + Cs' → Cs + ICs' (Contract Research)

To discuss the exchange reaction of Cs isotope by CsI + Cs’ → Cs + ICs’, the structure and chemical properties of Cs2I intermediate and potential energy surface of the entrance reaction are calculated using M06/def2-TZVPPD density functional calculation. The calculation shows that the reaction to the intermediate has no barrier and the two Cs-I bonds of Cs2I are chemically equivalent. These results suggest that the rate of the Cs exchange reaction of CsI + Cs’ → Cs + ICs’ is as high as the collision rate.