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Isotopic branching ratio for the reaction A+HD-->AD(H)+H(D)
Several reactions of the form A+HDAD(H)+H(D) have been studied by a two laser experiment. One laser dissociates a molecule to form a reactive atom A and the second laser monitors the hydrogen atom pro...
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Rate constants of the reactions of metastable N2(A 3Sigma<sup> + </sup><sub>u</sub>) in v=0, 1, 2, and 3 with ground state O2 and O
Overall rate constants for the removal of N2(A,v) by O2 and O were measured at 298 K in a rapidly pumped flow reactor using laser-induced fluorescence (LIF) detection of N2(A,v) by excitation in the f...

Extended Brownian dynamics of diffusion controlled reactions

J. Chem. Phys. 83, 2894 (1985); doi:10.1063/1.449242

Issue Date: 15 September 1985

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S. A. Allison
Department of Chemistry, Georgia State University, Atlanta, Georgia 30303

S. H. Northrup
Department of Chemistry, Tennessee Technological University, Cookeville, Tennessee 38505

J. A. McCammon
Department of Chemistry, University of Houston-University Park, Houston, Texas 77004
The Brownian dynamics simulation method of Northrup et al. is extended so that dynamical trajectories can be initiated with the reactants in close proximity to one another. A more general analysis is presented which shows that this procedure is exact in cases where the first-time encounter flux to the more proximal starting surface is isotropic, such as cases where interparticle forces are centrosymmetric, but is approximate otherwise. Diffusion controlled rate constants for three model systems obtained by this procedure are compared with analytic results or with exact rate constants derived from simulations following the original Northrup procedure. Agreement is good to excellent in all cases considered. The extended method is expected to be of considerable practical importance in systems with highly anisotropic reactivity where it is computationally inefficient to obtain rate constants by the original method. The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
History: Received 11 March 1985; accepted 6 June 1985
Permalink: http://link.aip.org/link/?JCPSA6/83/2894/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.20.Wt
    Physical chemistry Chemical kinetics Computational modeling
  • 87.15.Pk
    Biophysics, medical physics, and biomedical engineering Molecular biophysics Model reactions
  • YEAR: 1985

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0021-9606 (print)   1089-7690 (online)
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