A Quasiclassical Trajectory Calculation to Compute the Reaction Cross Section and Thermal Rate Constant for the Cesium Exchange Reaction 133csi + 135cs → 133cs + I135Cs
Computational and Theoretical Chemistry(2019)
Hiroshima Univ
Abstract
To compute the reaction cross section and the thermal rate constant of the cesium exchange reaction (CsI)-Cs-133 + Cs-135 -> Cs-133 + (ICs)-Cs-135 in the temperature range 500-1500 K, we performed a quasiclassical trajectory calculation using a potential energy surface developed from an ab initio calculation at the MP2/def2-QZVPPD level. The state-specific cross sections and their dependences on the initial vibrational and rotational quantum numbers of (CsI)-Cs-133 (nu and j, respectively) were analyzed. The nu-j thermally averaged cross section and its dependence on the collision energy was also analyzed. The thermally averaged rate constant is above 3.6 x 10(-10) cm(3) molecule(-1) s(-1) and slightly increases with temperature within the investigated temperature range. The positive temperature dependence might indicate that the title reaction is controlled by long-range dispersion forces. The subsequent dissociation step might also contribute to the positive temperature dependence.
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Key words
Cs exchange reaction,A quasiclassical trajectory calculation,CsI plus Cs,Reaction cross section,Thermal rate constant,Long-range potential
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