Non-Empirical Analysis of the Chemical Reactions of Iodine with Steam ; I+H_2O→HI+OH and I+H_2O→IOH+H, in Severe Light Water Reactor Accidents
The elementary chemical reactions of iodine which is a volatile fission product with steam (water) shown in the title are analyzed from the first principle. The activation energies of these reactions are calculated for the first time with a computer program Gaussian94, which is based on the non-empirical molecular orbital theory. The calculated values are expected to agree with those of experiments within an accuracy of a few kcal/mol. Using the values obtained above, the rate constants are also calculated in the framework of the transition state theory. The derived rate constants will allow us to predict the orders of magnitude of experimental values under high temperature conditions (1, 000K or higher). Thus these rate constants are available as input data for the kinetic (non-equilibrium state) study of iodine in severe light water reactor accidents.
- Journal of nuclear science and technology
Journal of nuclear science and technology 34(2), 217-221, 1997-02-25
Atomic Energy Society of Japan