The OH-stretching vibrational frequencies of five low-lying isomers of the water hexamer and the DD-(20,1) isomer of (H<sub>2</sub>O)<sub>21</sub> were calculated using a many-body expansion (MBE). The components of the interaction energy for each dimer and trimer considered in the MBE were determined using 2- and 3-body symmetry-adapted perturbation theory (SAPT). Through a statistical analysis of the SAPT calculated energies and the vibrational frequency shifts, we have developed an energetic explanation of the origin of the frequency shifts in strongly-bound water clusters.

Origin of vibrational frequency shifts in strongly bound water clusters

255th National Meeting (2018)

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