A Quasi-classical trajectory calculation for the cesium exchange reaction of CsI (v = 0, j = 0) + Cs Cs + ICs

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

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 CsI 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.