Infrared spectra of hydrogen bonded species in solution

Boulil, B.; Henri‐Rousseau, Olivier; Blaise, Paul

doi:10.1016/0301-0104(88)85038-9

Cited by 68 publications

(36 citation statements)

References 31 publications

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“…The Brownian oscillator model can be used to derive explicit analytic solutions for the isotropic transient spectrum of the O±H stretching mode at dierent delay times [24,28]. In order to calculate the anisotropy decay, this model should be extended with an explicit description of the dependence of the reorientation rate on the hydrogenbond length, as is presented in Section 4.1.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Reorientational motion and hydrogen-bond stretching dynamics in liquid water

2000

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The reorientational motion of the molecules in liquid water is investigated by measuring the anisotropy decay of the O±H stretching mode of HDO dissolved in D 2 O using femtosecond mid-infrared pump±probe spectroscopy. We observe that the anisotropy shows a non-exponential decay with an initial fast component of which the amplitude increases with increasing lengths of the O±HÁ Á ÁO hydrogen bond. The experimental results can be accurately described with a model in which the dependence of the reorientation rate on the hydrogen-bond length and the stochastic modulation of this length are accounted for. It is found that the O±H group of a water molecule can only reorient after the O±HÁ Á ÁO hydrogen bond has suciently lengthened. As a result, the eective rate of reorientation of the molecules in liquid water is determined by the rate at which the length of the hydrogen bonds is modulated. Ó

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Section: Methods Of Calculationmentioning

confidence: 99%

Reorientational motion and hydrogen-bond stretching dynamics in liquid water

2000

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“…The adiabatic approximation had been performed for each separate part of the dimer together with a strong nonadiabatic correction via the resonant exchange between the excited states of the two fast mode moieties. Both quantum direct (relaxation of the high-frequency modes) and indirect (relaxation of the H-bond bridges) dampings of the systems [2,3] were taken into account in this approach, which reduces to many other ones dealing with more special situations [2,[4][5][6][7][8]. Applied to the cyclic dimers of acetic acid in the gas phase, it reproduced satisfactorily the experimental line shape of the OAH and OAD compounds [1].…”

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confidence: 62%

“…Next, we incorporate the Davydov coupling as a strong nonadiabatic correction between the two resonant excited states of the fast mode moieties. We shall introduce the direct damping of the high-frequency mode in a usual way [13,14] and the indirect damping by the aid of the models of Boulil et al [2,3,15].…”

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confidence: 99%

Theoretical study of hydrogen and deuterium bond in glutaric acid crystal dimer

Issaoui

Ghalla

Oujia

2011

Int J of Quantum Chemistry

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In the spirit of the work of Blaise et al. [J Chem Phys, 2005, 122, 64306], we have extended their quantum theoretical approach by accounting for the intrinsic anharmonicity of the slow frequency mode, which is described by a Morse potential to reproduce the polarized infrared line shapes of glutaric acid dimer and its deuterium derivative at different temperatures. In this approach, the adiabatic approximation is performed for each separate H-bond bridge of the dimer, and a strong nonadiabatic correction is introduced into the model via the resonant exchange between the fast mode excited states of the two moieties. Working within the strong anharmonic coupling theory, according to which the high-frequency mode is anharmonically coupled to the H-bond bridge, this approach incorporated the Davydov coupling between the excited states of the two moieties, the quantum direct and indirect dampings and the intrinsic anharmonicity of the H-bond bridge. The spectral density was obtained within the linear response theory by Fourier transform of the damped autocorrelation functions. The numerical results show that the theoretical line shapes of the glutaric acid dimer are in fairly good agreement with the experimental ones. Using a minimum number of independent parameters, this theoretical approach fits correctly the experimental line shapes of the glutaric acid dimer. The effects of deuteration and temperature have been successfully reproduced by our calculations.

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“…But these semi-classical approaches are not susceptible to reproduce the details of the experimental. The two quantum damping mechanisms have been first introduced into weak H-bonds, within the adiabatic approximation of Maré-chal and Witkowski [6], by Rösch and Ratner [34] for the 'direct damping' and Boulil et al [35][36][37][38] for the 'indirect damping'. In this last theory, the main idea is similar to Maréchal and Witkowski one: when the fast mode is in its ground state, the slow mode may be viewed simply as an harmonic oscillator, but, when the fast mode has been excited, the slow mode becomes suddenly a driven harmonic oscillator, which is sensitive to the medium and thus, must be described by a driven damped quantum harmonic oscillator.…”

Section: Introductionmentioning

confidence: 99%