The Infrared Absorption Spectrum of Water

Coker, DF; Reimers, Jeffrey R.; Watts, R.J.

doi:10.1071/ph820623

Cited by 72 publications

(28 citation statements)

References 7 publications

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“…Hydrogen Bonding in Ethanol-Water and Methanol-Water Mixtures methanol, [13,14] ethanol, [14] and water [15] bands in the mixtures are based on earlier work. The expanded spectra of the C-O stretching absorptions of the methanol-water and ethanolwater mixtures are displayed in Figures 3 and 4, respectively.…”

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confidence: 99%

The C-O Stretching Infrared Band as a Probe of Hydrogen Bonding in Ethanol–Water and Methanol–Water Mixtures

Ahmed

Ali

Wójcik

2012

Spectroscopy Letters

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Infrared spectra of the ethanol-water and methanol-water mixtures in the mole fraction range of 0.1 to 0.9 were recorded in the attenuated reflection (ATR) mode. Traditionally, the hydrogen bonding of water with other molecules has been studied by investigation of the OH stretching band frequencies and intensities of water. However, in the case of alcoholwater mixtures, this procedure presents a problem due to the complete overlap of the hydroxyl absorptions from the alcohol and water. In the present study, we have adopted an alternative approach of understanding the ethanol-water and methanol-water hydrogen bonds through the analysis of the C-O stretching band. The intrinsic high intensity of the C-O band and nearly complete absence of its overlap with the water bands make it a good candidate for the study of hydrogen bonding interactions in alcoholwater mixtures. The integrated areas of the C-O stretching band versus mole fractions were plotted for both mixtures. In the case of methanol-water mixtures, the C-O stretching band area plot was linear, whereas such plot for the ethanol-water mixtures had two distinct slopes that switched at the 0.5 mole fraction. The C-O band plot areas were used to explain the molecular associations in the mixtures studied.

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confidence: 99%

The C-O Stretching Infrared Band as a Probe of Hydrogen Bonding in Ethanol–Water and Methanol–Water Mixtures

Ahmed

Ali

Wójcik

2012

Spectroscopy Letters

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“…21 The band in the range 500-1000 cm −1 is mainly corresponding to the in-plane and out-of-plane dimer modes of water molecular. 21 Coordination interactions between water molecules and Ln 3+ can prevent the appearance of associates of water molecules, 22 leading to the gradual weakening of the intermolecular hydrogen bonding during the process of crystallization. The structure distortion of H 2 O molecular can also be used to reflect the chemical bonding characteristics of Ln 3+ in hydrated complex.…”

Section: Free Ions In Solutionmentioning

confidence: 99%

“…20 The broad band centered around 3400 cm −1 is associated with the two monomer stretching modes of water molecular. 21 The band centered near 1700 cm −1 is almost entirely associated with the monomer bending mode of water molecular, and it has been significantly broadened by interactions with other molecules in the aqueous solution. 21 The band in the range 500-1000 cm −1 is mainly corresponding to the in-plane and out-of-plane dimer modes of water molecular.…”

Section: Free Ions In Solutionmentioning

confidence: 99%

“…21 The band centered near 1700 cm −1 is almost entirely associated with the monomer bending mode of water molecular, and it has been significantly broadened by interactions with other molecules in the aqueous solution. 21 The band in the range 500-1000 cm −1 is mainly corresponding to the in-plane and out-of-plane dimer modes of water molecular. 21 Coordination interactions between water molecules and Ln 3+ can prevent the appearance of associates of water molecules, 22 leading to the gradual weakening of the intermolecular hydrogen bonding during the process of crystallization.…”

Section: Free Ions In Solutionmentioning

confidence: 99%

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Infrared Spectroscopy Identification of Chemical Bonding Rare Earth Elements in Solution

Li¹,

Sun²,

Wang³

et al. 2015

mater focus

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The rare earth elements (REEs) are a series of chemical elements located in the f sublevel block with excellent chemical and physical properties, which are vital to many modern technologies, such as consumer electronics, communications, energy, environmental mitigation and national defense. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy experiments were carried out to identify the symmetric evolution of ligands during the crystallization process of rare earth complex. The variations of geometric configuration of inorganic ligands can provide more useful information on the chemical bonding characteristics between rare earth ions (Ln 3+ ) and ligands, which can be used to investigate the intrinsic characteristics of REEs chemical bonding in solution. The study on the IR spectroscopy can identify the bonding characteristics of REEs in solution, and further to distinguish the role of s, d, and f electrons in the REEs chemical bonding.

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“…An interesting and instructive discussion of various theoretical approaches to the computation of infrared spectra with particular application to water monomers, dimers, and liquid water has recently been given by Coker, Reimers, and Watts. 7 An intriguing ab nido calculation for the N 2 molecule has been carried out by Svendsen and Oddershedes who use the frequency dependent polarizability tensor instead o the usual static one. Several other types of semiclassical sequential approaches could also be carried out in an ab ino fashion.…”

Section: I Sequential Versus Simultaneous Approachesmentioning

confidence: 99%

Ab initio infrared and Raman spectra

Fredkin

Komornicki

White

et al. 1983

The Journal of Chemical Physics

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We discuss several ways in which molecular absorption and scattering spectra can be computed ab initio, from the fundamental constants of nature. These methods can be divided into two general categories. In the first, or sequential, type of approach, one first solves the electronic part of the Schrödinger equation in the Born–Oppenheimer approximation, mapping out the potential energy, dipole moment vector (for infrared absorption) and polarizability tensor (for Raman scattering) as functions of nuclear coordinates. Having completed the electronic part of the calculation, one then solves the nuclear part of the problem either classically or quantum mechanically. As an example of the sequential ab initio approach, the infrared and Raman rotational and vibrational-rotational spectral band contours for the water molecule are computed in the simplest rigid rotor, normal mode approximation. Quantum techniques are used to calculate the necessary potential energy, dipole moment, and polarizability information at the equilibrium geometry. A new quick, accurate, and easy to program classical technique involving no reference to Euler angles or special functions is developed to compute the infrared and Raman band contours for any rigid rotor, including asymmetric tops. A second, or simultaneous, type of ab initio approach is suggested for large systems, particularly those for which normal mode analysis is inappropriate, such as liquids, clusters, or floppy molecules. Then the curse of dimensionality prevents mapping out in advance the complete potential, dipole moment, and polarizability functions over the whole space of nuclear positions of all atoms, and a solution in which the electronic and nuclear parts of the Born–Oppenheimer approximation are simultaneously solved is needed. A quantum force classical trajectory (QFCT) molecular dynamic method, based on linear response theory, is described, in which the forces, dipole moment, and polarizability are computed quantum mechanically, using gradient techniques step by step along a classical trajectory whose path is determined by these quantum forces. We believe the QFCT method to be a more practical ab initio route to spectral band contours for large molecules, clusters, and solutions, and it can be equally applied to equilibrium and nonequilibrium systems. It is pointed out that a similar ab initio QFCT molecular dynamic approach could be used to compute other types of spectra, e.g., electronic absorption, as well as other parameters such as transport properties and thermodynamic functions and their quantum corrections. For parameters not depending on momenta, a parallel ab initio Monte Carlo approach would use electronic energies and other parameters of interest generated quantum mechanically, and ‘‘classical’’ trial moves of the nuclei.

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The Infrared Absorption Spectrum of Water

Cited by 72 publications

References 7 publications

The C-O Stretching Infrared Band as a Probe of Hydrogen Bonding in Ethanol–Water and Methanol–Water Mixtures

The C-O Stretching Infrared Band as a Probe of Hydrogen Bonding in Ethanol–Water and Methanol–Water Mixtures

Infrared Spectroscopy Identification of Chemical Bonding Rare Earth Elements in Solution

Ab initio infrared and Raman spectra

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