Exponential intermolecular dynamics in optical Kerr effect spectroscopy of small-molecule liquids

Loughnane, Brian J.; Scodinu, Alessandra; Farrer, Richard A.; Fourkas, John T.; Mohanty, Udayan

doi:10.1063/1.479544

Cited by 135 publications

(250 citation statements)

References 78 publications

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“…Many authors have reported a characteristic reorientational time for bulk acetonitrile in the range of 1.5 ps (±0.1 ps) [29][30][31][32][33]. Our measurements are in good agreement with this value.…”

Section: Acetonitrilesupporting

confidence: 93%

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Liquid dynamics in ZrO2 nanoporous films

Portuondo-Campa¹,

Tortschanoff²,

Mourik³

et al. 2007

Chemical Physics

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Section: Acetonitrilesupporting

confidence: 93%

“…Our measurements are in good agreement with this value. In the subpicosecond domain, Loughnane et al reported a time constant of 0.5 ps, attributed to intermolecular dynamics [32]. McMorrow and Lotshaw, on the other hand, reported two characteristic times of 110 fs and 400 fs [29].…”

Section: Acetonitrilementioning

confidence: 98%

Liquid dynamics in ZrO2 nanoporous films

Portuondo-Campa¹,

Tortschanoff²,

Mourik³

et al. 2007

Chemical Physics

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“…Introduction The dynamics of both simple and less simple molecular liquids show several common characteristics. These recurrent features suggest a possible 'universal' scenario characterizing the structure and dynamics of these liquids (Loughnane et al 1999). The experimental spectra, or decays, demonstrate the presence of three main time scales.…”

mentioning

confidence: 99%

Time-resolved optical Kerr effect experiments on supercooled benzene and test of mode-coupling theory

Ricci

Wiebel

Bartolini

et al. 2004

Philosophical Magazine

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We have performed time-resolved optical Kerr effect experiments with heterodyne detection on benzene. We succeeded in supercooling benzene by 21 K below the melting point T m ¼ 279 K, and we investigated the full range of existence from the supercooled phase up to the boiling point T b ¼ 353 K. Our time-resolved data show clearly the complex relaxation pattern of benzene that is characterized by different time scales. These dynamic features, common to many other molecular liquids, to date have not been addressed and there is not a unique theoretical model able to explain them, even in a simple molecular liquid such as benzene. We compare our data with the predictions of a schematic mode-coupling model, fitting the experimental relaxations with a numerical solution of the timedependent correlation functions. Although the temperature range investigated is clearly outside the asymptotic scaling regime, we found the mode-coupling model able to describe properly the measured dynamics in large time and temperature ranges. } 1. Introduction The dynamics of both simple and less simple molecular liquids show several common characteristics. These recurrent features suggest a possible 'universal' scenario characterizing the structure and dynamics of these liquids (Loughnane et al. 1999). The experimental spectra, or decays, demonstrate the presence of three main time scales. A fast time scale (typically up to 10 À12 s) where the driving processes are the intramolecular vibrations; the intermolecular dynamics on this time scale also have a vibrational character. In fact, on the short time scale the molecules are vibrating around their equilibrium position since it should be a valid approximation to take the liquid structure as static. On the intermediate time scale (few picoseconds) the liquid structure cannot be taken as static since the diffusion processes start to be

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“…[6][7][8][9][10][11][12][13][14][15] In fact, in the condensed phase it is these properties, together with the line position, that are particularly sensitive to both the static and dynamic environment of a given molecule. Understanding such properties requires probing the structure and motion of the fluid at a molecular level, information that can typically only be obtained from theoretical approaches.…”

Section: Introductionmentioning

confidence: 99%

Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator

et al. 2007

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The polarizable empirical CHARMM force field based on the classical Drude oscillator has been extended to the aromatic compounds benzene and toluene. Parameters were optimized for benzene and then transferred directly to toluene, with parameters for the methyl moiety of toluene taken from the previously published work on the alkanes. Optimization of all parameters was performed against an extensive set of quantum mechanical and experimental data. Ab initio data was used for determination of the electrostatic parameters, the vibrational analysis, and in the optimization of the relative magnitudes of the Lennard-Jones parameters. The absolute values of the Lennard-Jones parameters were determined by comparing computed and experimental heats of vaporization, molecular volumes, free energies of hydration and dielectric constants. The newly developed parameter set was extensively tested against additional experimental data such as vibrational spectra in the condensed phase, diffusion constants, heat capacities at constant pressure and isothermal compressibilities including data as a function of temperature. Moreover, the structure of liquid benzene, liquid toluene and of solutions of each in water were studied. In the case of benzene, the computed and experimental total distribution function were compared, with the developed model shown to be in excellent agreement with experiment.

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Exponential intermolecular dynamics in optical Kerr effect spectroscopy of small-molecule liquids

Cited by 135 publications

References 78 publications

Liquid dynamics in ZrO2 nanoporous films

Liquid dynamics in ZrO2 nanoporous films

Time-resolved optical Kerr effect experiments on supercooled benzene and test of mode-coupling theory

Polarizable Empirical Force Field for Aromatic Compounds Based on the Classical Drude Oscillator

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