Vibrational spectroscopy of (SO 4 2-)∙(H 2 O) n clusters, n= 1-5: Harmonic and anharmonic calculations and experiment Academic Article uri icon

abstract

  • The vibrational spectroscopy of (SO 4 2−)∙(H 2 O) n is studied by theoretical calculations for n= 1–5, and the results are compared with experiments for n= 3–5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following:(1) With one exception (H 2 O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540–1850 cm− 1, is …

publication date

  • September 7, 2007