Hydrogen bonded OH-stretching vibration in the water dimer.

  title={Hydrogen bonded OH-stretching vibration in the water dimer.},
  author={Daniel P Schofield and Joseph R Lane and Henrik G Kjaergaard},
  journal={The journal of physical chemistry. A},
  volume={111 4},
We have calculated the frequencies and intensities of the hydrogen-bonded OH-stretching transitions in the water dimer complex. The potential-energy curve and dipole-moment function are calculated ab initio at the coupled cluster with singles, doubles, and perturbative triples level of theory with correlation-consistent Dunning basis sets. The vibrational frequencies and wavefunctions are found from a numerical solution to a one-dimensional Schrödinger equation. The corresponding transition… CONTINUE READING

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