Intermolecular vibrational study in liquid water and ice by using far infrared spectroscopy with synchrotron radiation of MIRRORCLE 20

Miura, Norihiko; Yamada, Hironari; Moon, Ahsa

doi:10.1016/j.saa.2010.08.071

Cited by 24 publications

(22 citation statements)

References 39 publications

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“…On the other hand, the librational peaks are red-shifted by about 60 to 80 cm-1 when compared to those of the pure water system. Both shifts agree with the behavior experimentally observed [25,26,46]. Zelsmann [25] stated that frustrated rotation is easier to achieve at higher temperatures and, therefore, the librational modes are red-shifted, reflecting that the H-bond network is weakened.…”

Section: Structure Of the H 2 O/cu(111) Interface: MD Simulationssupporting

confidence: 86%

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

Nadler

Sanz

2011

J Mol Model

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A first-principles theoretical study of the water-Cu(111) interface based on density functional calculations is reported. Using differently sized surface models: p(2 × 2), p(4 × 4) and p(4 × 5), we found out that the adsorption energy of a H(2)O monomer does not significantly change with the surface model though the adsorption geometry is sensitive to the choice of the super-cell surface and, also, to the coverage. Molecular dynamics simulations on the Born-Oppenheimer surface of liquid water on a Cu(111) surface reveal that H(2)O in the first solvent layer adsorbs O-down and that the H-bond network is weaker upon adsorption on the Cu. Furthermore, absolute electrochemical potentials are presented and compared to the potential of zero charge obtained experimentally and theoretically.

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Section: Structure Of the H 2 O/cu(111) Interface: MD Simulationssupporting

confidence: 86%

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

Nadler

Sanz

2011

J Mol Model

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“…In particular, rotational excitation is frequently mixed with elastic scattering and in the liquid phase, often hindered. Here we use experimental data for the absorption coefficient in the (8-80) cm −1 interval [7] and convert it to electron-induced cross-section (vide infra). Rotational excitation energy may be obtained from Kimura et al [8].…”

Section: Background Of Energy Loss Of Low-energy Electronsmentioning

confidence: 99%

“…Since optical absorption is related to transitions induced in the medium by a charged particle through its electric field, it should be possible to derive the cross-section for energy loss of a subvibrational electron in terms of far-IR absorption data in the liquid [7].…”

Section: Background Of Energy Loss Of Low-energy Electronsmentioning

confidence: 99%

“…Now, the molar extinction coefficient ε [mol −1 l cm −1 ] is related to the differential oscillator strength by f = 4.32 × 10 −9 ε, where f is now expressed as per unit wave number . Further, experimental absorption data are usually expressed in terms of the absorption coefficient ˛ (cm −1 ) [7] for which we have ˛ = 2.303εÁ, where Á is the absorber density in moles/liter; the factor 2.303 appears in this equation because ˛ uses natural logarithm whereas ε is defined as log 10 . Combining these factors, we get…”

Section: Background Of Energy Loss Of Low-energy Electronsmentioning

confidence: 99%

“…In this sense, this is the first attempt to thermalization. Several avenues of energy loss that are available in the condensed phase [2,[5][6][7] are considered at room and higher temperature.…”

Section: Introductionmentioning

confidence: 99%

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Processes and time-scales of energy loss of low-energy electrons (<5 eV) in liquid water

Hug

Mozumder

2014

Chemical Physics Letters

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a b s t r a c tThe various processes responsible for the energy degradation and eventual thermalization of low-energy subexcitation electrons (<5 eV) in liquid water are completely delineated for the first time, while previous work assumed the formation of thermalized electrons in the 10 −11 -10 −12 s for liquid water at room temperature. Chief among these are intramolecular vibrational and rotational excitation, dielectric interaction and excitation of intermolecular vibration through H-bond stretching and bending. Crosssections for these processes are taken from experiments or derived theoretically. Individual time scales are obtained for subexcitational and subvibrational regimes in water at room and higher temperature.

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Temperature‐dependent structural variations of water and supercooled water and spectral analysis of Raman spectra of water in the OH‐stretching band region and low‐frequency region studied by two‐dimensional correlation Raman spectroscopy

Asano

Ueno

Ozaki

et al. 2022

J Raman Spectroscopy

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Raman spectra of water and supercooled water were measured in the temperature range of À6 to 18 C with every 2 C step. The obtained spectra were analyzed for the 3750-2850 and 400-100 cm À1 regions by two-dimensional correlation (2D-COS) Raman spectroscopy. As previously reported, there are three bands at around 3620, 3420, and 3200 cm À1 in the OH-stretching region.These bands were assigned to the OH-stretching modes of dangling (Dang) bonds of water, destructured, and structured water species, respectively. A pair of clear peaks appear in asynchronous 2D-COS maps in the 3750-2850 cm À1 region of Raman spectra of water developed using the spectra measured in the temperature ranges of À6 to 2 C, 0 to 8 C, and 8 to 18 C, and they are similar to each other, suggesting nonlinear (convex) temperature-dependent increase and decrease of the two kinds of water species. A power spectrum calculated along the diagonal line in the synchronous spectrum in the À6 to 18 C range has a peak at 3171 cm À1 with a broad shoulder at around 3400 cm À1 . These peaks at 3171 and 3400 cm À1 may be assigned to the collective mode and its local mode of structured water, respectively. In the 400-100 cm À1 region, there is a broad feature centered at 185 cm À1 assigned to the intermolecular stretching mode of water molecule. Close inspection of the low-frequency region by the baseline corrected spectra and the second derivative spectra shows that the broad feature consists of a major band at around 185 cm À1 and a weak shoulder at around 150 cm À1 . We have assigned these two peaks at 185 and 150 cm À1 to the structured and destructured water, respectively, based on the results of 2D-COS and the comparison with the results of multivariate curve resolution-alternative least squares reported by Hamaguchi et al. A hetero 2D correlation synchronous map between the 3750-3000 and 400-100 cm À1 regions reveals that there is a cross peak between the structured water band at Hiroto Asano and Nami Ueno contributed equally.

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Intermolecular vibrational study in liquid water and ice by using far infrared spectroscopy with synchrotron radiation of MIRRORCLE 20

Cited by 24 publications

References 39 publications

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

Processes and time-scales of energy loss of low-energy electrons (<5 eV) in liquid water

Temperature‐dependent structural variations of water and supercooled water and spectral analysis of Raman spectra of water in the OH‐stretching band region and low‐frequency region studied by two‐dimensional correlation Raman spectroscopy

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