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  • 1990-1994  (3)
  • 1991  (3)
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  • 1990-1994  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Molecular theory of solvation and solvation dynamics in a binary dipolar liquid (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8367-8377 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Both the equilibrium and the dynamical aspects of solvation of a classical ion in a dense binary dipolar liquid are investigated by using a molecular theory. The theory properly includes the differing inter- and intramolecular correlations that are present in a binary mixture. As a result, the theory can explain several important aspects of the nonideality of equilibrium solvation energy (broadly known as preferential solvation) observed in experiments. We find that the nonideality of solvation depends strongly on both the molecular size and the magnitude of the dipole moment of the solvent molecules. The interactions among the solvent molecules play an important role in determining the extent of this nonideality. The dynamical calculations are based on a generalized Smoluchowski equation which has been used extensively for studies in one component liquid. For binary liquid, our study reveals rich and diverse behavior such as dependencies on the sizes, the transport coefficients and the polar properties of the components. The theory offers a detailed picture of the dependence of the solvation dynamics on the composition of the mixture. It is predicted that the dynamics of solvation in a binary liquid is, in general, nonexponential and that the details of the dynamics can be quite different from those in a one component liquid. In particular, the continuum model is found to be grossly inaccurate in describing the solvation dynamics in binary mixtures and rather extreme conditions are needed to recover the predictions of the continuum model which can be attributed to the nonideality of the solvation. The predicted results are used to study the dynamic solvent effects on the rate of an adiabatic electron transfer reaction in a binary liquid. The theoretical predictions are also compared with the available experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460068
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Inertial effects in solvation dynamics (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3177-3182 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The dynamics of solvation of newly created charged species in dense dipolar liquids can proceed at a high speed with time constants often in the subpicosecond domain. The motion of the solvent molecules can be in the inertial limit at such short times. In this paper we present a microscopic study of the effects of inertial motion of solvent molecules on the solvation dynamics of a newly created ion in a model dipolar liquid. Interesting dynamical behavior emerges when the relative contribution of the translational modes in the wave-vector-dependent longitudinal relaxation time is significant. Especially, the theory predicts that the time correlation function of the solvation energy can become oscillatory in some limiting situations. In general, the dynamics becomes faster in the presence of the inertial contribution. We discuss the experimental situations where the inertial effects can be noticeable.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459786
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular theory of dielectric relaxation in a dense binary dipolar liquid (1991)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 95 (1991), S. 2529-2535 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100159a078
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    Paper (German National Licenses)
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