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CsI + 
Cs 
Cs + ICsKobayashi, Takanori*; Matsuoka, Leo*; Yokoyama, Keiichi
Computational and Theoretical Chemistry, 1150, p.40 - 48, 2019/02
Times Cited Count：1 Percentile：1.96(Chemistry, Physical)One of important research targets in the development of cesium isotope separation system is design of recovery process of cesium atom. Relevant to this research target, the reaction cross section and reaction rate constant of a cesium exchange reaction through collision of the cesium iodide molecules with cesium atoms are calculated by a quasi-classical trajectory calculation based on a potential energy surface obtained by quantum chemistry calculations. Consequently, the rate constant is calculated to be 3.6 
10
cm
molecule
s, as large as collision rate in the present condition. In addition, slightly positive temperature dependence is observed in the rate constant. This behavior is explained with the long-range attractive force and effect of subsequent dissociation process.
CsI (v = 0, j = 0) + Cs Cs + ICsKobayashi, Takanori*; Matsuoka, Leo*; Yokoyama, Keiichi
Nihon Enerugi Gakkai-Shi, 96(10), p.441 - 444, 2017/10
To investigate the reaction cross section of the cesium exchange reaction of CsI (v = 0, j = 0) + Cs Cs + ICs, we performed quasi-classical trajectory calculations on the potential energy surface calculated by the ab initio molecular orbital theory. The potential energy surface shows that intermediate Cs
I is formed without entrance barrier and has two equivalent Cs-I bonds. The reaction cross sections decrease monotonically with increasing collision energy. The rate constant k (v = 0, j = 0) was estimated to be about 310cm molecules at temperatures ranging from 500 to 1200K and a slight negative temperature dependence was observed.
