An ab initio study of beryllium(II) hydration

作者：Pye Cory C^*

来源：Journal of Molecular Structure (Theochem), 2009, 913(1-3): 210-214.

DOI：10.1016/j.theochem.2009.07.045

• Beryllium(II) hydration
• Ab initio
• Correlation-consistent basis set
• Vibrational spectra
• Second hydration sphere

Some calculations on the geometry. energy, and vibrational frequencies of tetraaquaberyllium(II) ([4 + 0]) at the HF, MP2, and B3-LYP levels of calculation, in conjunction with the correlation-consistent basis sets, are presented. Incorporation of either 4 or 8 explicit second-shell water molecules (as [4 + 4] and [4 + 8]) is shown to improve agreement with experiment.

• 出版日期2009-11-15