Molecular force field and structure of water: Recent microwave results

Cook, Robert L.; Lucia, Frank C. De; Helminger, Paul

doi:10.1016/0022-2852(74)90261-6

Cited by 142 publications

(57 citation statements)

References 37 publications

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“…For example, the intramolecular peak in the first-difference functions ÁG D ðrÞ and ÁG H ðrÞ gives O-D and O-H bond distances of r OD ¼ 0:985ð5Þ # A and r OH ¼ 0:990ð5Þ # A from our work [1] while ''EPSR fits'' to the measured time-of-flight neutron diffraction data sets at large Q [5] lead to values of r OD ' 0:971 # A and r OH ' 1:005 # A, corresponding to bond length differences of ' 0:5% and 3%, respectively. The bond length difference that we find is comparable to the value of ' 0:4% found for both ice-Ih [9] and the vapor phase of water [10]. In comparison, the bond length difference from EPSR is much larger than found in any theoretical prediction, unless there are large uncertainties on the EPSR values.…”

supporting

confidence: 71%

Zeidleret al.Reply:

et al. 2012

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supporting

confidence: 71%

Zeidleret al.Reply:

et al. 2012

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“…2(a)]. The difference in these bond lengths of ' 0:5% compares to ' 0:4% for the gas phase [35] and is much smaller than the difference of $3% found in the most recent modeling of neutron and x-ray data [36]. The latter difference is much larger than found in any theoretical prediction.…”

mentioning

confidence: 62%

Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials

et al. 2011

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The method of oxygen isotope substitution in neutron diffraction is introduced as a site specific structural probe. It is employed to measure the structure of light versus heavy water, thus circumventing the assumption of isomorphism between H and D as used in more traditional neutron diffraction methods. The intramolecular and intermolecular O-H and O-D pair correlations are in excellent agreement with path integral molecular dynamics simulations, both techniques showing a difference of ≃0.5% between the O-H and O-D intramolecular bond distances. The results support the validity of a competing quantum effects model for water in which its structural and dynamical properties are governed by an offset between intramolecular and intermolecular quantum contributions.

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“…41. This is about 0.015 Å longer than the experimental equilibrium distance (0.9572 Å), 31 which could explain part of the systematic deviation between the experimental and calculated absolute O-H distances seen in Fig. 2b and Fig.…”

Section: O-h Distancesmentioning

confidence: 78%

“…The difference in the O-D bond length between these two states is about 0.010 Å for the free D 2 O water molecule. 31 However, as intermolecular bonding generally increases the anharmonicity of the intramolecular water bond, we believe that the difference (r 0 À r e ) will increase when the water is bound. A new H-bond correlation for water: dipole moment vs. H-bond distance.…”

Section: Dipole Momentsmentioning

confidence: 87%

Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

Mitev

Bakó

Eriksson

et al. 2014

Phys. Chem. Chem. Phys.

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is precious, since it affects our interpretation of the role of water in a range of important applications of aqueous media.Please check this proof carefully. Our staff will not read it in detail after you have returned it.Translation errors between word-processor files and typesetting systems can occur so the whole proof needs to be read. Please pay particular attention to: tabulated material; equations; numerical data; figures and graphics; and references. If you have not already indicated the corresponding author(s) please mark their name(s) with an asterisk. Please e-mail a list of corrections or the PDF with electronic notes attached -do not change the text within the PDF file or send a revised manuscript. Corrections at this stage should be minor and not involve extensive changes. All corrections must be sent at the same time.Please bear in mind that minor layout improvements, e.g. in line breaking, table widths and graphic placement, are routinely applied to the final version.Please note that, in the typefaces we use, an italic vee looks like this: n, and a Greek nu looks like this: n.We will publish articles on the web as soon as possible after receiving your corrections; no late corrections will be made.Please return your final corrections, where possible within 48 hours of receipt, by e-mail to: pccp@rsc.orgQueries for the attention of the authors These are induced by the ions and the H-bonds, while other water interactions and the relaxation of the internal water geometry in fact decrease the dipole moments. We find a good correlation between the water dipole moment and the OÁ Á ÁO distances, and an even better (non-linear) correlation with the average electric field over the molecule. Literature simulation data for ionic aqueous solutions fit quite well with our crystalline 'dipole moment vs. OÁ Á ÁO distance' curve. The progression of the water and cation charges from 'small clusters ) large clusters ) the crystal' helps explain why the net charges on all the water molecules are so small in the crystal.

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Molecular force field and structure of water: Recent microwave results

Cited by 142 publications

References 37 publications

Zeidleret al.Reply:

Zeidleret al.Reply:

Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials

Large polarization but small electron transfer for water around Al3+ in a highly hydrated crystal

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