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Journal Articles

A Quasi-classical trajectory calculation for the cesium exchange reaction of $^{133}$ CsI (v = 0, j = 0) + $^{135}$ Cs $^{133}$ Cs + I $^{135}$ Cs

Kobayashi, Takanori*; Matsuoka, Leo*; Yokoyama, Keiichi

Nihon Enerugi Gakkai-Shi, 96(10), p.441 - 444, 2017/10

https://doi.org/10.3775/jie.96.441

To investigate the reaction cross section of the cesium exchange reaction of $^{133}$ CsI (v = 0, j = 0) + $^{135}$ Cs $^{133}$ Cs + I $^{135}$ Cs, 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 $_{2}$ 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 310 $^{-10}$ cm $^{3}$ molecule $^{-1}$ s $^{-1}$ at temperatures ranging from 500 to 1200K and a slight negative temperature dependence was observed.