To understand the formation for water clusters, we use a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima. For each isomer, we extrapolate the RI-MP2 energies to their complete basis set limit, include a CCSD(T) correction and add finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) framework using scaled vibrational frequencies. The benchmark Gibbs free energies are used to predict the abundance of small water clusters under difference atmospheric conditions. The low energy structures are compared with recent structural data derived from chirped-pulse Fourier transform microwave (CP-FTMW) experiments.

Benchmark structures and binding energies of small water clusters

244th National Meeting (2012)

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