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  • 1
    Electronic Resource
    Electronic Resource
    Thermalization of photoelectrons in polar medium (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4495-4508 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The process of thermalization of a hot subexcitation photoelectron in polar medium is studied. The master equation is used as a starting point to derive analytic expression for the thermalization distances distribution function. The resulting expression depends upon the mechanism of energy dissipation via the first two moments of the energy loss probability. Asymptotic decay of the distribution with the distance depends on the character of electron motion (exponential for the ballistic motion; Gaussian for the diffusion). A general scheme was developed for evaluation of the energy loss probability within the framework of the linear response theory. Explicit results are derived for electron thermalization in polar medium whose dissipative properties are characterized by the Debye macroscopic dielectric susceptibility function (the Fröhlich–Platzman model). Comparison of the estimates of thermalization distance in water with the experiment shows that the randomization of the direction of the electron motion is much faster than the thermalization process. The dependence of the most probable (average) thermalization distance on the initial kinetic energy, En, and on the dielectric relaxation time, τD, is found for the ballistic and the diffusive motion of the electron (∝E3/4nτ 1/2D for diffusive motion). An explicit relation is derived between the probability to escape geminate recombination and the excess kinetic energy as well as the polarity of the medium and its relaxation time. Results are used to interpret the recent experimental data on the yield and kinetics of geminate recombination in normal and heavy water.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460605
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  • 2
    Electronic Resource
    Electronic Resource
    Dynamics of ionic solvation (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3246-3252 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Dynamics of solvation in simple polar liquids is studied within the framework of the mean spherical approximation. Exact results are derived for the Born solvation energy and for the correlation function for the solvation time of an instantaneously formed ion (or dipole) in a polar solvent. The results are in qualitative agreement with the recent approximate treatment by P. Wolynes [J. Chem. Phys. 86, 5133 (1987)]. Implications of the results for the solvation dynamics of dipoles and of excess electrons in polar solvents are considered.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453920
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  • 3
    Electronic Resource
    Electronic Resource
    Solvation dynamics in polar liquids (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4288-4299 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ion and dipole solvation kinetics is studied within the framework of the mean-spherical approximation (MSA). The solvation dynamics in nonassociated polar solvents involves a hierarchy of relaxation times in accordance with Onsager's "inverted snowball'' picture. The average solvation time is determined by the relative solvent and solute sizes and by the dynamic screening. The dipole solvation is slower than ion solvation due to the shorter spatial range of interaction. The theoretical results are confronted with experimental data on time-resolved fluorescence shifts of dipolar probe molecules in nonassociated polar solvents. The experimental kinetic data exhibit a crossover from a short-time dipole solvation behavior to ion solvation at intermediate and long times. For associated polar solvents the Onsager picture has to be modified to account for structure breaking in the first solvation shell(s).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454811
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  • 4
    Electronic Resource
    Electronic Resource
    Outer sphere electron transfer in polar solvents. Activationless and inverted regimes (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6513-6519 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we apply the stochastic Liouville equation for the study of outer sphere electron transfer (ET) in a polar solvent, which is characterized by a Debye dielectric relaxation. Explicit expressions, which bridge between the nonadiabatic and solvent-controlled adiabatic limits, are derived for the ET rates spanning a broad range of the energetic parameters, which include normal ET, activationless ET, and ET in the inverted region. The many-body result for the ET rate, which is accurate for symmetric ET, constitutes a useful approximate interpolation formula, which accounts well for the ET dynamics over a broad range of the energetic parameters.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453434
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  • 5
    Electronic Resource
    Electronic Resource
    Erratum: Dynamics of ionic solvation [J. Chem. Phys. 88, 3246 (1988)] (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 611-611 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456714
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  • 6
    Electronic Resource
    Electronic Resource
    Activationless solvent-controlled electron transfer (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 818-822 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Activationless outer-sphere electron transfer (ET) in polar solvents is studied using the stochastic Liouville equation (SLE) formalism. The role of the initial conditions on the dynamics of activationless ET is explored. A solution of the SLE for arbitrary initial conditions is presented. Numerical results for the total population in the initial state for the equilibrium initial conditions and for the localized initial conditions are compared with approximate analytic solutions for activationless ET. For the equilibrium initial condition the approximate solution constitutes an excellent description of the ET dynamics over a broad time domain. For the initially localized state the ET dynamics exhibits sequential thermalization and activationless ET.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454160
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  • 7
    Electronic Resource
    Electronic Resource
    Dynamic solvent effects on outer-sphere electron transfer (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2090-2104 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this paper we present the results of a theoretical study of outer-sphere electron transfer (ET) in a polar solvent, with the modification of the nuclear states by the change in the charge distribution originating solely from the response of the exterior medium. The model Hamiltonian for the system corresponds to two parabolic diabatic potential surfaces with adiabatic coupling between them. The real-time path integral formalism is utilized to derive the general expressions for the influence functional of the medium in the Gaussian approximation and for the ET rate. The ET rate is explicitly evaluated for the particular case of a medium characterized by the Debye dielectric relaxation function. We explore the relation between the dynamics of the reaction coordinate and the character of the ET process, deriving an expression for the ET rate, which bridges between the nonadiabatic and the solvent-controlled adiabatic limits. We establish simple criteria for the validity range of various descriptions of ET dynamics, i.e., the transition state theory, the solvent-controlled ET as well as the adiabatic and nonadiabatic limits. The results are applied to intramolecular ET in alkanols, establishing the adiabatic nature of these processes, whose dynamics is dominated by the (slow) longitudinal dielectric relaxation rate of the solvent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453184
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  • 8
    Electronic Resource
    Electronic Resource
    Variational transition state theory for curve crossing processes: A uniform rate expression (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 7912-7926 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new approach is suggested for evaluation of the radiationless transition rate for the curve-crossing problem in the presence of dissipation. The rate is evaluated by using the conventional Landau–Zener theory but for a collective system–bath coordinate, which is characterized by a maximal mean-free path in the vicinity of the crossing point. Variational transition state theory (TST) is employed for determination of this quasiballistic mode. The resulting uniform rate expression bridges between the known nonadiabatic, solvent controlled and TST limits. The main effect of dissipation is the reduction of the slope difference of the potential of mean force along the quasiballistic mode compared to that along the original reaction coordinate. This results in an increase of the reaction adiabaticity. Application of the theory is illustrated for the symmetric normal crossing of two parabolic diabatic terms with Ohmic dissipation. Explicit results for the rate in the relevant physical limits are derived. The theory is also used to analyze resonant electron transfer reactions in Debye solvents. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470209
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  • 9
    Electronic Resource
    Electronic Resource
    Photoinjection into electrolyte solutions. The role of thermalization (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 2975-2979 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Photoinjection of low-energy electrons from a metal electrode into electrolyte solution is analyzed. Screening of the image potential during the emission and thermalization stages is neglected. Observed deviations from the Fowler law are associated with the energy dependence of the electron thermalization distance. Thermalization of injected electrons is treated assuming nonlocal energy loss to librations and phonons (the Fröhlich–Platzman model) and diffusive dynamics. The value of the exponent in the photoinjection law is predicted to be α=2.75 for Debye solvents. The measured photocurrent scales linearly with the Debye relaxation time of the solution. The theory describes isotope effect on photoinjection into aqueous electrolyte solutions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460899
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  • 10
    Electronic Resource
    Electronic Resource
    Cage Effect on the Diffusion-Controlled Recombination Kinetics (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 3412-3416 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100064a023
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