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首页> 外文期刊>The Journal of Chemical Physics >Resonant vibrational energy transfer in ice Ih
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Resonant vibrational energy transfer in ice Ih

机译：冰中的共振振动能量转移

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Fascinating anisotropy decay experiments have recently been performed on H_2O ice Ih by Timmer and Bakker [R. L. A. Timmer, and H. J. Bakker, J. Phys. Chem. A 114, 4148 (2010)]. The very fast decay (on the order of 100 fs) is indicative of resonant energy transfer between OH stretches on different molecules. Isotope dilution experiments with deuterium show a dramatic dependence on the hydrogen mole fraction, which confirms the energy transfer picture. Timmer and Bakker have interpreted the experiments with a F?rster incoherent hopping model, finding that energy transfer within the first solvation shell dominates the relaxation process. We have developed a microscopic theory of vibrational spectroscopy of water and ice, and herein we use this theory to calculate the anisotropy decay in ice as a function of hydrogen mole fraction. We obtain very good agreement with experiment. Interpretation of our results shows that four nearest-neighbor acceptors dominate the energy transfer, and that while the incoherent hopping picture is qualitatively correct, vibrational energy transport is partially coherent on the relevant timescale.
机译：最近，Timmer和Bakker在H_2O冰Ih上进行了令人着迷的各向异性衰减实验[R. L.A.Timmer和H.J.Bakker，J.Phys。化学A 114，4148（2010）]。非常快的衰减（大约100 fs）指示不同分子上OH链段之间的共振能量转移。用氘进行同位素稀释实验显示出对氢摩尔分数的显着依赖性，这证实了能量转移的前景。 Timmer和Bakker用F？rster非相干跳跃模型解释了该实验，发现第一溶剂化壳内的能量转移主导了弛豫过程。我们已经开发了水和冰的振动光谱的微观理论，在这里我们使用该理论来计算冰中的各向异性衰减与氢摩尔分数的关系。我们与实验取得了很好的协议。我们对结果的解释表明，四个最邻近的受体主导了能量传递，尽管相干的跳跃图在质量上是正确的，但振动能量的传输在相关的时间尺度上是部分相干的。

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