A molecular dynamics study of the far infrared spectrum of liquid water

Bertrand Guillot

doi:10.1063/1.461069

journal article Aug 01, 1991

A molecular dynamics study of the far infrared spectrum of liquid water

Bertrand Guillot

The Journal of Chemical Physics Vol. 95 No. 3 pp. 1543-1551 · AIP Publishing

View at Publisher Save 10.1063/1.461069

Abstract

The far infrared spectrum of liquid water at room temperature is calculated by molecular dynamics simulation over the spectral range 0.5–1000 cm−1. It is shown that the experimental absorption intensity can be reproduced satisfactorily provided that the dipole induced dipole mechanism is conveniently implemented in the calculation and the classical profile corrected for quantum effects. The contribution due to exchange overlap dipoles between O and H atoms is also investigated but its role in the genesis of the far infrared (FIR) spectrum is negligible. Although the dipole induced dipole (DID) mechanism is found to be responsible for the peculiar band shape near 200 cm−1 by revealing the intermolecular oscillations of the hydrogen bond network, no other translational band is detected in the region 10–60 cm−1, a result in contradistinction with data put forward recently. Moreover, it is shown that the absorption spectrum is the seat of various cancellation effects between permanent and induced dipoles, effects which are described in detail.

Topics

No keywords indexed for this article. Browse by subject →

References

50

[1]

[2]

Adv. Chem. Phys. (1986)

[3]

[4]

[5]

Nuclear Magnetic Resonance at High Pressures

J Jonas

Annual Review of Physical Chemistry 1975 10.1146/annurev.pc.26.100175.001123

[6]

J. Am. Chem. Soc. (1966)

[7]

J. Chem. Phys. (1983) 10.1063/1.445756

[8]

Chem. Phys. Lett. (1985) 10.1016/0009-2614(85)85366-5

[9]

J. Opt. Soc. Am. (1980)

[10]

Millimeter and submillimeter laser spectroscopy of water

J.K. Vij, F. Hufnagel

Chemical Physics Letters 1989 10.1016/0009-2614(89)85340-0

[11]

The water–water pair potential near the hydrogen bonded equilibrium configuration

Mark G. Sceats, Stuart A. Rice

The Journal of Chemical Physics 1980 10.1063/1.439560

[12]

Molecular Dynamics Study of Liquid Water

Aneesur Rahman, Frank H. Stillinger

The Journal of Chemical Physics 1971 10.1063/1.1676585

[13]

Mol. Phys. (1982) 10.1080/00268978200101361

[14]

Phys. Rev. B (1985) 10.1103/physrevb.31.2643

[15]

The dielectric constant of water. Computer simulations with the MCY potential

Martin Neumann

The Journal of Chemical Physics 1985 10.1063/1.448553

[16]

Dielectric relaxation in water. Computer simulations with the TIP4P potential

Martin Neumann

The Journal of Chemical Physics 1986 10.1063/1.451198

[17]

J. Chem. Phys. (1987) 10.1063/1.453239

[18]

Chem. Phys. Lett. (1986) 10.1016/0009-2614(86)80051-3

[19]

[20]

Chem. Phys. (1989) 10.1016/0301-0104(89)80166-1

[21]

A molecular dynamics study of polarizable water

Peter Ahlström, Anders Wallqvist, Sven Engström et al.

Molecular Physics 1989 10.1080/00268978900102361

[22]

Adv. Chem. Phys. (1982)

[23]

[24]

J. Chem. Phys. (1987) 10.1063/1.453167

[25]

Can. J. Phys. (1981) 10.1139/p81-203

[26]

J. Chem. Phys. (1984) 10.1063/1.447062

[27]

J. Phys. Chem. (1988) 10.1021/j100326a018

[28]

Chem. Scr. (1989)

[29]

Chem. Phys. Lett. (1989) 10.1016/0009-2614(89)87308-7

[30]

J. Chem. Phys. (1989) 10.1063/1.456144

[31]

J. Chem. Phys. (1989) 10.1063/1.456874

[32]

Proc. R. Soc. London Ser. A (1983) 10.1098/rspa.1983.0077

[33]

Mol. Phys. (1990) 10.1080/00268979000100591

[34]

Mol. Phys. (1984) 10.1080/00268978400100741

[35]

Mol. Phys. (1983) 10.1080/00268978300101111

[36]

Mol. Phys. (1985) 10.1080/00268978500100921

[37]

Mol. Phys. (1985) 10.1080/00268978500102411

[38]

Mol. Phys. (1985) 10.1080/00268978500102511

[39]

Mol. Phys. (1986) 10.1080/00268978600101911

[40]

J. Chem. Soc. Faraday Trans. 2 (1987)

[41]

[42]

J. Opt. Soc. Am. (1977) 10.1364/josa.67.000902

[43]

J. Opt. Soc. Am. (1971) 10.1364/josa.61.001316

[44]

Opt. Spectrosc. (1969)

[45]

J. Opt. Soc. Am. (1971) 10.1364/josa.61.000895

[46]

Mol. Phys. (1985) 10.1080/00268978500102801

[47]

Adv. Phys. (1962) 10.1080/00018736200101282

[48]

Mol. Phys. (1986) 10.1080/00268978600102711

[49]

Phys. Rev. A (1975) 10.1103/physreva.12.2584

[50]

Molecular motions in compressed liquid water

J. Jonas, T. DeFries, D. J. Wilbur

The Journal of Chemical Physics 1976 10.1063/1.433113

Cited By

177

Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network

Manu Sharma, Raffaele Resta · 2005

Physical Review Letters

Water Dynamics in the Hydration Layer around Proteins and Micelles

Biman Bagchi · 2005

Chemical Reviews

Spectroscopic and dielectric properties of liquid water: A molecular dynamics simulation study

Badry D. Bursulaya, Hyun Soo Kim · 1998

The Journal of Chemical Physics

Metrics

177

Citations

50

References

Details

Published: Aug 01, 1991
Vol/Issue: 95(3)
Pages: 1543-1551

Authors

B

Bertrand Guillot

Laboratoire de Physique Théorique des Liquides, Université Pierre et Marie Curie, Tour 16 4, Place Jussieu, 75230 Paris Cedex 05-France

Cite This Article

Bertrand Guillot (1991). A molecular dynamics study of the far infrared spectrum of liquid water. The Journal of Chemical Physics, 95(3), 1543-1551. https://doi.org/10.1063/1.461069

A molecular dynamics study of the far infrared spectrum of liquid water

You May Also Like