The geometries, energies, and vibrational frequencies of various isomers of HSeO4-(H2O)n, n = 0 – 6 are calculated at various levels up to MP2/6–31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared. The calculations help to predict the full-widths at half-height and a strong temperature and solvent dependence of the Se-O(H) stretching and SeOH bending vibration.

中文翻译：

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水合对硒酸氢离子振动光谱影响的从头研究


HSeO4-（H2O）n， n = 0 – 6 的各种异构体的几何形状、能量和振动频率在高达 MP2/6–31+G* 的不同水平上计算。这些特性作为簇大小增加的函数进行研究。比较了实验和理论振动频谱。这些计算有助于预测半高处的全宽以及 Se-O（H） 拉伸和 SeOH 弯曲振动对温度和溶剂的强烈依赖性。