MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.

@article{Wang2008MULTIMODEQC,
  title={MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.},
  author={Yimin Wang and Stuart Carter and Bastiaan J. Braams and Joel M. Bowman},
  journal={The Journal of chemical physics},
  year={2008},
  volume={128 7},
  pages={071101}
}
We report vibrational configuration interaction calculations of the monomer fundamentals of (H(2)O)(2), (D(2)O)(2), (H(2)O)(3), and (D(2)O)(3) using the code MULTIMODE and full dimensional ab initio-based global potential energies surfaces (PESs). For the dimer the HBB PES [Huang et al., J. Chem. Phys 128, 034312 (2008)] is used and for the trimer a new PES, reported here, is used. The salient properties of the new trimer PES are presented and compared to previous single-point calculations and… CONTINUE READING

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