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

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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.

収録刊行物

  • Journal of nuclear science and technology

    Journal of nuclear science and technology 34(2), 217-221, 1997-02-25

    Atomic Energy Society of Japan

参考文献:  17件中 1-17件 を表示

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各種コード

  • NII論文ID(NAID)
    10002076566
  • NII書誌ID(NCID)
    AA00703720
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    00223131
  • NDL 記事登録ID
    4153656
  • NDL 雑誌分類
    ZM35(科学技術--物理学)
  • NDL 請求記号
    Z53-A460
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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