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  • 1
    Electronic Resource
    Electronic Resource
    Relaxation kinetics of diffusion-influenced reactions of the type A+B(arrow-right-and-left)C perturbed by flash photolysis (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 9101-9116 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: When the equilibrium of a reversible association–dissociation reaction, A+B(arrow-right-and-left)C, is perturbed by photolyzing C molecules, its relaxation kinetics cannot be described by conventional theories. Not only are the concentrations of reactant species displaced from equilibrium, but also the recombination dynamics of A and B molecules becomes quite different from the equilibrium bimolecular reaction. In particular, geminate pairs of A and B molecules photolytically produced in a viscous solution would give an almost singular contribution to the recombination dynamics at short times. Their dynamics needs to be treated distinctively from the recombination dynamics of thermally dissociated molecules. In the present paper, we develop a relaxation kinetic theory that takes account of these features of the reaction system in a unified manner. While most of previous theories are applicable only to the system of an isolated pair of geminate A and B molecules or to the pseudo-first-order case, the present theory is applicable to the second-order case as well. Simple analytic solutions are obtained in the Laplace domain, which are applicable irrespective of the dimensionality d of the reaction system. The present theory reveals an interesting feature of a photolytically perturbed reaction system as noted recently by Yang et al.; that is, relaxation of the concentration deviation to equilibrium follows the t−(d+2)/2 power law at long times instead of the t−d/2 power-law relaxation known for the thermally perturbed reaction system. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477466
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  • 2
    Electronic Resource
    Electronic Resource
    Kinetic theory of bimolecular reactions in liquid. II. Reversible reaction A+B(arrow-right-and-left)C+B (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 8557-8571 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical formalism based on the fully renormalized kinetic theory is applied to a diffusion-influenced pseudo-first order reaction kinetics of reversible bimolecular reaction A+B(arrow-right-and-left)C+B including unimolecular decay processes. Linear response of the system, initially at equilibrium, to a thermal perturbation is examined and a rate kernel equation for the reactant concentrations is derived. The rate kernel has a hierarchical structure and the propagator appeared in the kernel expression is truncated by a disconnected approximation. When the unimolecular reactions are turned off, the response of the system is found to be the effective irreversible survival probability. In this way, many-body complications inherent to the history of reactive pair creation are properly implemented in the description of the reversible kinetics. We compare the present theory with the other existing theories such as the rate equation, the superposition approximation, and the convolution approaches. In some limiting cases, results obtained from the present theory can be reduced to those from the existing theories. For the present reaction scheme, we found that the description of the above many-body complications in the present theory lead to the equivalent result as in the rate equation approach. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476285
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  • 3
    Electronic Resource
    Electronic Resource
    Kinetic theory of bimolecular reactions in liquid. I. Steady-state fluorescence quenching kinetics (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 117-133 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A microscopic kinetic theory for steady-state fluorescence quenching reaction in liquid is formulated. Based on a linear reaction-Liouville equation for the distribution function in phase space, we derived a memory equation for the relaxation of singlet density function of reactants by use of Mori's projection operator technique. The expression of the memory kernel is analyzed by the fully renormalized kinetic theory developed by Mazenko. The memory kernel includes the many-body information via a hierarchical structure of a propagator in that. This hierarchy is truncated by a disconnected approximation for the propagator governing the dynamics of an orthogonalized doublet field creating their initial correlation via a bimolecular interaction. This approximation is different from the dynamic superposition approximation for reduced distribution functions made in usual hierarchical approaches. As a result, the detailed description of reactant dynamics becomes available and the memory kernel consists of a geometric series describing the repeated ring collision (reaction) events. We obtain a self-consistent algebraic equation at the diffusion level, which is easily solved by a few iteration, for the response of concentration of reactants to a constant external perturbation. The effects of intensity of external constant perturbation are explicitly considered. The present theory yields the same result with that of the mean-field diffusion theory although the approximations and the assumptions are quite different from each other. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475368
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  • 4
    Electronic Resource
    Electronic Resource
    Macrodynamics of Elementary Bimolecular Reactions: A Monte Carlo Bridge between Experiment and Theory (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 1228-1234 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100004a024
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  • 5
    Electronic Resource
    Electronic Resource
    Long time behavior of reversible diffusion-influenced reaction perturbed by photolysis: Brownian dynamics simulation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 3946-3950 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: New power law behavior (t−3/2) in the asymptotic relaxation of pseudo-first-order reversible diffusion-influenced reaction, A+B↔AB perturbed by photolysis is confirmed by a Brownian dynamics simulation in one dimension when the photolytic dissociation distance is equal to the thermal dissociation distance as predicted by Yang et al. [Phys. Rev. Lett. 79, 3783 (1997)]. For larger photolytic dissociation distances, however, our simulation curves follow the thermal relaxation curve at the beginning and deviate from the latter to show t−3/2 power law behavior at longer times. The effect of photolytic perturbation on various nonequilibrium initial states is also examined by Brownian dynamics simulations.© 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478273
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  • 6
    Electronic Resource
    Electronic Resource
    Many-particle effects on the relaxation kinetics of fast reversible reactions of the type A+B(arrow-right-and-left)C (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 9418-9436 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Effects of pair correlations between bound and unbound molecules on the relaxation kinetics of fast reversible reactions of the type A+B(arrow-right-and-left)C are investigated for one-, two-, and three-dimensional reaction systems in a unified manner. Starting from the many-body Smoluchowski equations for reactant molecule distribution functions, which are coupled in a hierarchical manner, we derive a set of reaction kinetic equations by using the dynamic superposition approximation. While most of previous theories are applicable only to the pseudo-first order case, the present theory is applicable to the second-order case as well. In the pseudo-first order case with B molecules present in excess of A molecules, we can consider two limiting situations where either A or B molecules are static. The present theory can deal with both limiting cases within a single theoretical framework. Previously, the two cases have been approached by using quite different theoretical formalisms. Simple analytic solutions are obtained that are applicable irrespective of the dimensionality of reaction system, and are shown to agree well with the full numerical solutions. The present theory shows that in the time dependence of the reactant concentration a transient rapid relaxation period precedes the well known long-time t−d/2 power-law decay phase, in agreement with the computer simulation results obtained by Edelstein and Agmon for the one-dimensional case. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475239
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  • 7
    Electronic Resource
    Electronic Resource
    Kinetic theory of bimolecular reactions in liquid. III. Reversible association–dissociation: A+B(arrow-right-and-left)C (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9069-9085 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A theoretical formalism based on the fully renormalized kinetic theory is applied to a diffusion-influenced pseudo-first order reaction kinetics of reversible association–dissociation A+B(arrow-right-and-left)C including unimolecular decay processes. Linear response of the system, initially at equilibrium, to a thermal perturbation is examined and a rate kernel equation for the reactant concentrations is derived. The rate kernel has a hierarchical structure and the propagator appeared in the kernel expression is truncated by a disconnected approximation. When the unimolecular reactions are turned off, the response of the system not only shows the long-time power law of t−3/2 but also displays the proper behavior over the whole time region in accordance with previous computer simulation results. Moreover, it is shown that the amplitude of the long-time behavior predicted by previous workers is modified by a certain correction factor P which contains dynamical correlation effects. In this way, many-body complication inherent to the history of reactive pair creation is properly implemented in the description of the reversible kinetics. We compare the present theory with the other existing theories such as the rate equation, the superposition approximation, and the convolution approaches. In some limiting cases, results obtained from the present theory can be reduced to those from the existing theories. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476353
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  • 8
    Electronic Resource
    Electronic Resource
    Extended diffusion theory of reorientation of symmetric top molecules with internal rotation (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 6813-6819 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The extended diffusion (ED) theory for the reorientational dynamics of a symmetric top molecule with internal rotation is reinvestigated. Based on a unified ED picture, we express, by using the convolution theorem of the Laplace transform, the reorientational correlation time with overall and internal free rotor correlation functions. In this work, Bull's "equal angular momentum correlation time assumption" for both overall and internal rotations is removed. Limiting expressions, for diffusion limit of the overall rotation, are derived and shown to reduce to the results of previous works. As an application, our numerical calculations are compared with experiments on 13C nuclear-magnetic-resonance dipolar relaxation times of toluene. Angular momentum correlation times, thus obtained from the comparison, show that our calculations agree with the previous work of Chung et al. [Chem. Phys. Lett. 93, 499 (1982)]. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473708
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  • 9
    Electronic Resource
    Electronic Resource
    Excited-state reversible geminate recombination with quenching in one dimension (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3791-3799 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We obtain the exact Green function for excited-state geminate reversible dissociation with two different lifetimes and quenching in one dimension, in the absence of a potential of interaction. We consider the ground-state and irreversible reactions as special limits, and investigate the long time asymptotic behavior in comparison with that observed in three dimensions. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479682
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  • 10
    Electronic Resource
    Electronic Resource
    Dynamic correlation effect in reversible diffusion-influenced reactions: Brownian dynamics simulation in three dimensions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 1068-1075 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Brownian dynamics (BD) simulation for a pseudo-first-order diffusion-influenced reversible association–dissociation reaction of a target system in three dimensions with spherical symmetry is presented. The exact Green function for a reversible geminate dissociation that we obtained recently is utilized in the simulation. We compare the results of simulation with two successful theoretical predictions, the enhanced version of the superposition approximation approach (SA) and the more rigorous kinetic theoretical approach (KT). The KT predicts the correct power law behavior of ∼t−3/2 with a slightly higher amplitude in the long-time region, but it is in good agreement with the BD result in the transient region. On the other hand, a faster relaxation is observed in the transient region for the SA, but the correct power law behavior with numerically exact amplitude is predicted for the exact target system. An interesting interplay between the mobility of the system and the dynamic correlation effect incorporated with many-body problems is also revealed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479297
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