水簇（H₂O）ₙ（n = 2 - 5）精确非谐实验振动频率的预测
Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.
作者信息
Dunn Meghan E, Evans Timothy M, Kirschner Karl N, Shields George C
机构信息
Department of Chemistry, Hamilton College, 198 College Hill Road, Clinton, New York 13323, USA.
出版信息
J Phys Chem A. 2006 Jan 12;110(1):303-9. doi: 10.1021/jp054958y.
Abstract
Accurate anharmonic experimental vibrational frequencies for water clusters consisting of 2-5 water molecules have been predicted on the basis of comparing different methods with MP2/aug-cc-pVTZ calculated and experimental anharmonic frequencies. The combination of using HF/6-31G* scaled frequencies for intramolecular modes and anharmonic frequencies for intermolecular modes gives excellent agreement with experiment for the water dimer and trimer and are as good as the expensive anharmonic MP2 calculations. The water trimer, the cyclic Ci and S4 tetramers, and the cyclic pentamer all have unique peaks in the infrared spectrum between 500 and 800 cm-1 and between 3400 and 3700 cm-1. Under the right experimental conditions these different clusters can be uniquely identified using high-resolution IR spectroscopy.
摘要
在将不同方法与MP2/aug-cc-pVTZ计算的非谐频率及实验非谐频率进行比较的基础上，预测了由2至5个水分子组成的水团簇准确的非谐实验振动频率。对于分子内模式使用HF/6-31G*标度频率以及对于分子间模式使用非谐频率的组合，与水二聚体和三聚体的实验结果高度吻合，并且与昂贵的非谐MP2计算结果相当。水三聚体、环状Ci和S4四聚体以及环状五聚体在500至800 cm-1和3400至3700 cm-1之间的红外光谱中均有独特的峰。在合适的实验条件下，使用高分辨率红外光谱可以唯一地识别这些不同的团簇。
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