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Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi
JAEA-Research 2015-014, 7 Pages, 2015/12
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.