Characterizations of the hydrogen-bond structures of 2-naphthol-(H2O)n(n=0–3 and 5) clusters by infrared-ultraviolet double-resonance spectroscopy
Characterizations of the hydrogen-bond structures of 2-naphthol-(H2O)n(n=0–3 and 5) clusters by infrared-ultraviolet double-resonance spectroscopy
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红外-紫外双共振光谱表征2-萘酚-(H2O)n(n=0–3和5)团簇的氢键结构
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发表时间：
1998
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通讯作者：
N. Mikami
中科院分区：
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作者：
Y. Matsumoto;T. Ebata;N. Mikami
用红外-紫外（IR-UV）双共振光谱法观察了2-萘酚-(H2O)n （n= 0-3和5）氢键团簇在S0态下的OH伸缩振动。在裸2-萘酚中，通过将观察到的OH频率与HF/6-31G基组从头计算得到的OH频率进行比较，确定了顺式和反式异构体。氢键2-萘酚-(H2O)n的OH伸缩振动（νOH）随簇大小的变化呈现出特征位移。它们分为氢键的νOH和没有氢键的νOH。通过与模拟红外光谱的比较，对团簇结构进行了研究。结果表明，n=2和3的团簇呈环状结构，而n=5的团簇呈冰(I)型结构。
OH stretching vibrations of 2-naphthol-(H2O)n (n=0–3 and 5) hydrogen-bonded clusters in the S0 state have been observed by infrared-ultraviolet (IR-UV) double-resonance spectroscopy. In bare 2-naphthol, cis- and trans-isomers were identified by the comparison of the observed OH frequencies with those obtained by ab initio calculations with the HF/6-31G basis set. The OH stretching vibrations (νOH) of hydrogen-bonded 2-naphthol-(H2O)n show characteristic shifts depending on the cluster size. They are classified into hydrogen-bonded νOH, and νOH free from the hydrogen bond. The cluster structures were also examined by comparing the observed IR spectra with simulated ones. It was found that the clusters with n=2 and 3 form ring structures, while the cluster with n=5 exhibits an ice (I) structure.