Symmetric hydrogen bonds in ice X

Hirsch, K.; Holzapfel, W. B.

doi:10.1016/0375-9601(84)90510-3

Cited by 55 publications

(17 citation statements)

References 3 publications

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“…In particular, experimental and theoretical studies on high pressure ice have shown quantum tunneling of protons in ice VII(47, 51) while higher pressure ices such as ice X exhibit symmetric hydrogen bonds, where the protons are located halfway between two water molecules (51,86,87). The adsorption of water on solid surfaces is an area that has received considerable attention from the surface science community(88-90) and on some 13 surfaces water molecules can be forced into close proximity because of their interaction with the substrate.…”

Section: Tunneling and Proton Delocalization Effectsmentioning

confidence: 99%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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Nuclear quantum effects influence the structure and dynamics of hydrogen bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's 2 properties. These have been combined with theoretical developments such as the introduction of the competing quantum effects principle that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in the area.3

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Section: Tunneling and Proton Delocalization Effectsmentioning

confidence: 99%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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“…This is exactly what defines physically centering of hydrogen bonds in the classic sense of Huggins [32] and Holzapfel [33]. For ice this leads to the cuprite Cu 2 O structure [2] as sketched, e.g., in Fig. 1 of Ref.…”

mentioning

confidence: 90%

“…The latter leads to ''symmetric'' or ''centered'' hydrogen bonds where the protons are located midway between donor and acceptor. There is a long-standing quest to study hydrogen-bond centering in H 2 O by applying pressure, thereby converting a molecular phase to an atomic phase dubbed ice X [2]. But unexpectedly, even the ''simple'' low-pressure molecular ices VII and VIII are found to be structurally much more complex [3][4][5][6] than previously accepted models [7].…”

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confidence: 99%

Reassigning Hydrogen-Bond Centering in Dense Ice

2002

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Hydrogen bonds in H2O ice change dramatically upon compression. Thereby a hydrogen-bonded molecular crystal, ice VII, is transformed to an atomic crystal, ice X. Car-Parrinello simulations reproduce the features of the x-ray diffraction spectra up to about 170 GPa but allow for analysis in real space. Starting from molecular ice VII with static orientational disorder, dynamical translational disordering occurs first via creation of ionic defects, which results in a systematic violation of the ice rules. As a second step, the transformation to an atomic solid and thus hydrogen-bond centering occurs around 110 GPa at 300 K and no novel phase is found up to at least 170 GPa.

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“…A very rich phase diagram, with ten different phases known to date 1,4,8], has been observed for water. In contrast with water, with its three-dimensional, fourfold-coordinated hydrogen-bond network, methanol has twofold hydrogen bonding (only the hydrogen of the hydroxyl group is involved), resulting in chains of hydrogen-bonded molecules.…”

Section: Introductionmentioning

confidence: 97%

“…The ability to control the interatomic distances of a material via the application of pressure makes this technique quite useful in probing the microscopic nature of any material. Of particular interest is the effect of pressure upon hydrogenbonded systems [2][3][4][5][6][7]. In this paper we report the results of a room-temperature study of the refractive index of methanol up to pressures of 5.6GPa (1 GPa = 9869 arm).…”

Section: Introductionmentioning

confidence: 98%

Optical properties of methanol at high pressures

1990

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The pressure dependence of the refractive index of methanol has been measured in a diamond-anvil cell up to 5.6 GPa at room temperature. These experiments cover the liquid phase of methanol (below 3"6GPa) as well as the 'superpressed fluid' phase above 3.6 GPa. We have extracted the polarizability of methanol from our experimental data and the equation of state by using the Lorentz-Lorenz equation.

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Symmetric hydrogen bonds in ice X

Cited by 55 publications

References 3 publications

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Reassigning Hydrogen-Bond Centering in Dense Ice

Optical properties of methanol at high pressures

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