Far-infrared absorption in liquid water

Hasted, J. B.; Husain, Shad; Frescura, F. A. M.; Birch, J.R.

doi:10.1016/0009-2614(85)85366-5

Cited by 179 publications

(125 citation statements)

References 12 publications

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“…5 the simulated and experimental IR spectra [45][46][47][48][49] in different frequency ranges are reported, and the results appear to be satisfactory. In particular, the O-H stretching band, in the frequency range 3400-3700 cm Ϫ1 , is red-shifted with respect to the gas phase frequencies ͑3660 and 3754 cm Ϫ1 ͒ reported in Ref.…”

Section: A Liquid Watermentioning

confidence: 99%

Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites

Cicu

Demontis

Spanu

et al. 2000

The Journal of Chemical Physics

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A general method to include electric-field-dependent terms in empirical potential functions representing interatomic interactions is proposed. It is applied to derive an intramolecular potential model for the water molecule able to reproduce the effects of an electric field on its geometry and dynamics: to enlarge the HOH angle, to increase slightly the OH bond lengths, to red-shift the stretching vibrational frequencies, and to blue-shift slightly the bending mode frequency. These effects have been detected experimentally for water adsorbed in zeolites and have been confirmed by quantum mechanical calculations. The electric-field-dependent intramolecular potential model for water has been combined with a newly refined intermolecular potential for bulk water and with new potentials representing cation-water and aluminosilicate-water interactions in order to simulate, by classical molecular dynamics ͑MD͒ technique, the behavior of water adsorbed in zeolites. The performances of the model have been checked by a MD simulation of liquid water at room temperature, by the structural and vibrational properties of the water dimer, and by test MD calculations on a hydrated natural zeolite ͑natrolite͒. The results are encouraging, and the simulations will be extended to study the behavior of water adsorbed in other zeolites, including diffusion and some aspects of ion exchange processes.

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Section: A Liquid Watermentioning

confidence: 99%

Electric-field-dependent empirical potentials for molecules and crystals: A first application to flexible water molecule adsorbed in zeolites

Cicu

Demontis

Spanu

et al. 2000

The Journal of Chemical Physics

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“…[16][17][18][19][20] Experimentally, time-domain techniques such as fluorescence up-conversion, 2 optical Kerr effect ͑OKE͒ [3][4][5] and THz spectroscopy, 6,7 in addition to frequency-domain spectroscopies such as Raman [8][9][10] and infrared ͑IR͒ [11][12][13][14][15] have been employed to gain a detailed understanding of the intermolecular and intramolecular motions and dynamics of liquid water. Theoretical studies of aqueous solvation 16 have included simulations ranging from predictions of the IR and Raman spectra, [20][21][22][23] to calculations of the solvation relaxation function S(t), 17,19,23,24 and the third order response.…”

Section: Introductionmentioning

confidence: 99%

“…However, its appearance in the far IR is more controversial. 6,15,22 The experimental data 13,14 used to calculate the spectral density in this range resolves a broad and very weak shoulder on the 200 cm Ϫ1 band at 50 cm…”

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confidence: 99%

Aqueous solvation dynamics studied by photon echo spectroscopy

Lang

Jordanides

Song

et al. 1999

The Journal of Chemical Physics

131

160

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Three-pulse photon echo peak shift measurements were employed to study aqueous solvation dynamics. A new perspective of dielectric continuum theory [X. Song and D. Chandler, J. Chem. Phys. 108, 2594 (1998)] aided in characterizing the system-bath interactions of eosin in water. Application of this theory provides solvation energies, which were used within the spectral density representation ρ(ω), to calculate the experimental peak shift. Simulations with only solvation contributions to ρ(ω), where a substantial amplitude of the solvation occurs within ∼30 fs, are remarkably consistent with our data. Furthermore, simulations using this theoretical solvation spectral density and an experimentally determined intramolecular spectral density yield an excellent total simulation of the peak shift data over the entire dynamic range. Our experimental results substantiate predictions that interaction-induced polarizability effects, contributing via a ∼180 cm−1 band in the spectral density, influence the initial dynamics. Three-pulse photon echo peak shift measurements were employed to study aqueous solvation dynamics. A new perspective of dielectric continuum theory ͓X. Song and D. Chandler, J. Chem. Phys. 108, 2594 ͑1998͔͒ aided in characterizing the system-bath interactions of eosin in water. Application of this theory provides solvation energies, which were used within the spectral density representation ͑͒, to calculate the experimental peak shift. Simulations with only solvation contributions to ͑͒, where a substantial amplitude of the solvation occurs within ϳ30 fs, are remarkably consistent with our data. Furthermore, simulations using this theoretical solvation spectral density and an experimentally determined intramolecular spectral density yield an excellent total simulation of the peak shift data over the entire dynamic range. Our experimental results substantiate predictions that interaction-induced polarizability effects, contributing via a ϳ180 cm Ϫ1 band in the spectral density, influence the initial dynamics.

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“…The comment by De Santis et al 1 to our note 2 adds valuable information to the puzzling interpretation of the lowfrequency spectrum of water and other liquids. The controversy arises when the microscopic nature of the two main bands for water, experimentally detected around 60 cm Ϫ1 ͑LF͒ and 180 cm Ϫ1 ͑HF͒ by both Raman 3,4 and infrared spectroscopy, 5,6 is addressed. Both frequency bands have been observed in a wide number of computer simulations studies of liquid water using a big variety of potential models.…”

mentioning

confidence: 99%