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We apply quantum rate theory to calculate the transition rates as hydrogen ordeuterium atoms escape from a vacancy trap in iron into a neighbouringmetastable site. We determine transition rates and corresponding activationenergies over a wide range of temperatures covering both the quantum andclassically dominated regimes. We find that quantum effects lead to an increaseof the transition rate activation energy and to very significant recrossing ofthe transition state dividing surface. As a result of recrossing quantumtransition state theory overestimates the rate of proton transfer by more thanan order of magnitude and the rate of deuteron transfer by a factor of two.

Quantum rate theory of the trapping of hydrogen and deuterium by a vacancy in iron