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  • Title: Communication: rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3.
    Author: Wang Y, Bowman JM.
    Journal: J Chem Phys; 2011 Oct 07; 135(13):131101. PubMed ID: 21992272.
    Abstract:
    Using a recent, full-dimensional, ab initio potential energy surface [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)] together with rigorous diffusion Monte Carlo calculations of the zero-point energy of the water trimer, we report dissociation energies, D(0), to form one monomer plus the water dimer and three monomers. The calculations make use of essentially exact zero-point energies for the water trimer, dimer, and monomer, and benchmark values of the electronic dissociation energies, D(e), of the water trimer [J. A. Anderson, K. Crager, L. Fedoroff, and G. S. Tschumper, J. Chem. Phys. 121, 11023 (2004)]. The D(0) results are 3855 and 2726 cm(-1) for the 3H(2)O and H(2)O + (H(2)O)(2) dissociation channels, respectively, and 4206 and 2947 cm(-1) for 3D(2)O and D(2)O + (D(2)O)(2) dissociation channels, respectively. The results have estimated uncertainties of 20 and 30 cm(-1) for the monomer plus dimer and three monomer of dissociation channels, respectively.
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