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A quantum mechanical calculation was performed to study the hydrogen atom transfer of collinear OH…O/OD…O system, for which Delves' coordinates and R- matrix propagation method were applied in a Melius-Blint potential energy surface. The calculation result showed that the state-state H atom transfer probability comported strong oscillation phenomena and collision delay time of the title system was in the fs-ps time scale. The kinetic isotope effect was calculated in this work too. 相似文献
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