Theoretical study of the gas-phase react
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Ikchoon Lee; Bon-Su Lee; Jae Young Choi
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Article
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1985
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John Wiley and Sons
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English
β 580 KB
Transition states for the two probable pathways for the gas-phase hydrolysis of hydrogen isocyanate have been determined using the MIND013 method. Activation barriers obtained showed that the one-step mechanism is preferred to the two-step mechanism involving an intermediate. It was shown that the r