volume 60, issue 5, P2047-2049 1974
DOI: 10.1063/1.1681314
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Abstract: Quantum mechanical/molecular mechanical studies of a novel reaction catalyzed by proton transfers in ambient and supercritical states of water A method that takes into account both tunneling and transitions is presented for calculating the rate constant for transfer reactions. An exothermic proton transfer reaction with a large energy of activation is considered. and the rate constant is computed as a function of temperature. It is found that at high temperatures the Arrhenius plot for the rate constant is ne…

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