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• W2527658566 abstract "We report a new potential energy surface (PES) for hydronium that dissociates to H+ + H2O. The PES is a permutationally invariant fit to a data set of nearly 100,000 electronic energies, of which most are CCSD(T)-F12/aug-cc-pVQZ, plus a small set of MRCI-aug-cc-pVTZ diabatic energies in the region where the CCSD(T) method fails. The long-range part of the PES is described accurately by a classical Coulomb interaction between the proton and H2O using partial charges obtained from an accurate, full-dimensional dipole moment surface. A switching function connects the fitted PES to this long-range interaction.The fidelity of this global PES is determined by a combination of standard geometry and harmonic analyses at the minimum and inversion saddle point. In addition, VSCF/VCI calculations of the fundamentals and tunneling splittings are reported; all of these are within 3 cm–1 or less of experimental values. A diffusion Monte Carlo calculation is also reported for the zero-point state. The PES is used in a two-body representation of the interaction of the proton with two water molecules, including a 2-body H2O–H2O interaction, and is shown to give a realistic description of the Zundel cation H5O2+. This demonstrates that the PES may be usable as a component in a many-body potential describing the hydrated proton, especially for vibrational calculations of protonated water clusters." @default.
• W2527658566 created "2016-10-07" @default.
• W2527658566 creator A5004060782 @default.
• W2527658566 creator A5064654490 @default.
• W2527658566 date "2016-10-10" @default.
• W2527658566 modified "2023-10-18" @default.
• W2527658566 title "Ab Initio Potential for H₃O⁺ → H⁺ + H₂O: A Step to a Many-Body Representation of the Hydrated Proton?" @default.
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• W2527658566 doi "https://doi.org/10.1021/acs.jctc.6b00765" @default.
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• W2527658566 hasPublicationYear "2016" @default.
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