Quantum Dynamics of Hydrogen Diffusion in a One-Dimensional Lattice
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概要
- 論文の詳細を見る
Quantum mechanical rate constants for hydrogen diffusion in a one-dimensional lattice are calculated by the path integral evaluation of a flux-flux correlation function. The thermal average of the rates over the substrate degrees of freedom is evaluated by a Monte Carlo method. The rate constants, thus obtained, exhibit departures from the Arrhenius law at low temperatures owing to a quantum effect. It is shown that the rates are reduced significantly by the effect of the lattice distortion due to the solution of a hydrogen atom. The influence of the thermal fluctuations on the rates is also investigated.
- 社団法人日本物理学会の論文
- 1993-01-15
著者
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Kaneko Y
Department Of Applied Mathematics And Physics Faculty Of Engineering Kyoto University
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KANEKO Yutaka
Department of Applied Analysis and Complex Dynamical Systems, Graduate School of Informatics, Kyoto
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