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

Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi

To discuss the exchange reaction of Cs isotope by CsI + Cs'$$rightarrow$$ Cs + ICs', the structure and chemical properties of Cs$$_2$$I 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 Cs$$_2$$I are chemically equivalent. Thus, the collision of CsI + Cs' results in Cs exchange with the high probability.

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