We report three modifications to recent ab initio, full-dimensional potential energy surfaces (PESs) for the water dimer [X. Huang et al., J. Chem. Phys.128, 034312 (2008)]. The first modification is a refit of ab initio electronic energies to produce an accurate dissociation energy De. The second modification adds replacing the water monomer component of the PES with a spectroscopically accurate one and the third modification produces a hybrid potential that goes smoothly in the asymptotic region to the flexible, Thole-type model potential, version 3 dimer potential (denoted TTM3-F) [G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys.128, 074506 (2008)]. The rigorous D0 for these PESs, obtained using diffusion Monte Carlo calculations of the dimer zero-point energy, and an accurate zero-point energy of the monomer, range from 12.5 to 13.2 kJ/mol (2.99–3.15 kcal/mol), with the latter being the suggested benchmark value. For TTM3-F D0 equals 16.1 kJ/mol. Vibrational calculations of monomer fundamental energies using the code MULTIMODE are reported for these PESs and the TTM3-F PES and compared to experiment. A classical molecular dynamics simulation of the infrared spectra of the water dimer and deuterated water dimer at 300 K are also reported using the ab initio dipole moment surface reported previously [X. Huang, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A110, 445 (2006)].
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