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14
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84919200205
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“Molecular Mechanism of HCl Acid Ionization in Water: Ab Initio Potential Energy Surfaces and Monte Carlo Simulations”, submitted to J. Am. Chem. Soc..
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19
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84919200204
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D. Borgis and J. T. Hynes, “A Curve Crossing Approach to Proton Transfer Reactions in Solution”, to be submitted.
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24
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84946456214
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Hydrogen bonded complexes of HCl with CO, C2H2, C2H4, PH3, H2S, HCN, H2O and NH3
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(1992)
Molecular Physics
, vol.77
, pp. 61
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Bacskay1
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26
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84919200203
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The degree to which this is also true for weaker acids will be discussed in Ref. 14.
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27
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84919200202
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K. Ando and J. T. Hynes, to be submitted.
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51
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84856126271
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The collinear H + H2 reaction evaluated by S-matrix propagation along delves radial coordinate
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(1980)
Chemical Physics Letters
, vol.74
, pp. 263
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Roemelt1
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52
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84919200201
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The potential curves displayed in Fig.4 are the representative ones. The solvent configurations for Figs.4(a) and (c) are sampled based on the average energetics from the Monte Carlo simulations.
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56
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84919200200
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Hückel, Bernal and Fowler, and Conway et al. suggested that the proton transport in water is controled by the rotation of a water molecule. The rotational motion implied or indicated there is that of the proton accepting water molecule, and is different from that identified here.
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60
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84919200199
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−1 ion, this will have to await calculations on the proton transport in water using the same potential functions.
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63
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84919200198
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There are no experimental results on HCl ionization time scales for e.g. the first step (in view of our result, this is likely due to the strongly exothermic, nearly activationless character of the step). We hope however to report on the time scales for the analogous (weak acid) HF problem, where this situation is unlikely to arise, using the methods of Ref. 10.
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66
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84919200197
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Hückel, Bernal and Fowler, and Conway et al. suggested that the proton transport in water is controled by the rotation of a water molecule. The rotational motion implied or indicated there is that of the proton accepting water molecule, and is different from that identified here.
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67
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84919200196
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A. Staib and J. T. Hynes, work in progress.
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