Theoretical study of the Cs isotope exchange reaction of CsI + Cs' Cs + ICs' (Contract research)

Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi  

To discuss the exchange reaction of Cs isotope by CsI + Cs' Cs + ICs', the structure and chemical properties of CsI intermediate and potential energy surface 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 CsI are chemically equivalent. Thus, the collision of CsI + Cs' results in Cs exchange with the high probability.