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[交流] 电荷转移与震动频率的关系

审稿人的意见是Vibrational frequencies of the –CO and –NO moieties in the cluster–CO and cluster–NO complexes could be reported, and they should be compared with those of the isolated CO and NO molecules in the gas phase. The shifts of the vibrational frequencies may be explained with the charge-transfer from the clusters to the CO and NO molecules. As the authors have concluded that the charges transfer from the clusters to the CO and NO molecules, obvious red shifts of the vibrational frequencies are expected for the –CO and –NO moieties. 电荷是由团簇向气体分子发生了转移，审稿人可以通过比较单独其它分子的频率与气体分子在团簇吸附之后的频率，频率应该发生了红移，这可以解释电荷转移的原因。大家可以给点建议吗？我计算了一下，频率并不总是红移？请问我改怎么办呢？

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