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  • Title: MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces.
    Author: Wang Y, Carter S, Braams BJ, Bowman JM.
    Journal: J Chem Phys; 2008 Feb 21; 128(7):071101. PubMed ID: 18298132.
    Abstract:
    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 the vibrational energies are compared with experiments.
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