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85034516357
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note
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The monomer dipole moment and polarizability, dimer geometry and energy, and liquid structure and energy under an ambient condition are the main properties of water we fitted in the parametrization.
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55
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85034489594
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note
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The limitations of this approximation and its improvement within the TAB description are discussed in Ref. 33a.
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58
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85034500069
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note
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i (and thus diagonal and overlap charge distributions) is not unique; there are actually infinitely many different ways to partition charges to five sites for a given dipole vector. Since the exploration of this large parameter space with a trial-and-error method is rather time-consuming, we have examined only a limited number of possibilities. Thus, a different set of parametric values could lead to a considerably better description than the current TAB/10D model even though the latter provides a good overall description for water.
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85034510628
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note
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As noted in Ref. 33b, it seems to be a general trend that the inclusion of electronic polarizability reduces the tetrahedral structure in the simulation results.
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65
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85034499220
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note
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OD in Eq. (4.1).
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66
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85034508161
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note
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-3.
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67
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0003553127
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edited by R. A. Home Wiley, New York
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85034500516
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∝ calculations (see Ref. 33b).
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75
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0009523026
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Continuum solvation models
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edited by O. Tapia and J. Bertrán Kluwer, Dordrecht
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0001286942
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z) as the solvation free energy curve, we have ignored the polarizability effects of the solute, i.e., central water molecule. While this may be reasonable for the ground electronic state of water, its proper account is needed for excited states since the latter are quite polarizable. For MD studies of polarizability effects on solvation, see B. D. Bursulaya, D. A. Zichi, and H. J. Kim, J. Phys. Chem. 99, 10069 (1995);
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85034498393
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note
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z.
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0000298606
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