Ceponkus J, Uvdal P, Nelander B
MAX-lab, Lund University, P.O. Box 118, SE-22100 Lund, Sweden.
J Chem Phys. 2008 Nov 21;129(19):194306. doi: 10.1063/1.3009620.
Far infrared spectra of seven different isotopologs of the water dimer have been measured in neon matrices at 2.8 K. The experiments are interpreted with the aid of density functional theory calculations, in particular the calculated harmonic isotopic shifts were utilized. All six intermolecular vibrational modes of the water dimer and the fully deuterated water dimer are assigned based the isotopic shifts induced. 31 of a total of 42 intermolecular fundamental modes of the seven different H, D, and (18)O containing water dimers have been experimentally observed and assigned accordingly. The overall agreement between the calculations and the experiments of all isotopologs results in a complete and consistent description of these modes.
在2.8K的氖基质中测量了水二聚体七种不同同位素异构体的远红外光谱。借助密度泛函理论计算对实验进行了解释，特别是利用了计算出的谐波同位素位移。基于诱导的同位素位移，确定了水二聚体和完全氘代水二聚体的所有六种分子间振动模式。在七种含有H、D和(18)O的不同水二聚体的总共42种分子间基本模式中，有31种已通过实验观察并相应地进行了确定。所有同位素异构体的计算结果与实验结果总体一致，从而对这些模式进行了完整且一致的描述。
