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- W2026001999 abstract "The infrared spectroscopy of the transient H5O2+ species in liquid water is studied. The potential energy surface of the system is modeled by a two-state Empirical Valence Bond (EVB) model. The quantization of the central proton of the dimer H5O2+ is described by a three-dimensional time-dependent gaussian wavefunction within an adiabatic molecular dynamics simulation, or by using an effective parameterization of the EVB model, using a preliminary path-integral calculation. It is shown that the H5O2+ complex in solution displays a strong absorption between 1000 and 2000 cm−1. We demonstrate that the contribution of the asymmetric O–H+ stretch cannot be unambiguously assigned, due to its close coupling to the other modes of the dimer. The oxygen–oxygen stretching mode of the dimer strongly modulates the infrared spectrum of the central proton while the effect of the solvent is mainly to induce an asymmetry of the central O–H–O+ bond of H5O2+ leading, partly, to absorption at higher frequencies." @default.
- W2026001999 created "2016-06-24" @default.
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- W2026001999 date "2000-09-01" @default.
- W2026001999 modified "2023-09-23" @default.
- W2026001999 title "Wavefunction quantization of the proton motion in a H5O2+ dimer solvated in liquid water" @default.
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- W2026001999 doi "https://doi.org/10.1016/s0022-2860(00)00471-3" @default.
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