Three-dimensional simulations of reversible bimolecular reactions. III. The pseudo-unimolecular ABCD reaction
نویسندگان
چکیده
We report a microscopic simulation for the reversible A1B C1D reaction in its pseudo-unimolecular limit. The simulations are used to assess the validity of various approximate theories for the time dependence of the approach to equilibrium, up to its long-time asymptotic behavior. To available theories we have added a new theory, the generalized multiparticle kernel 1 ~GMPK1! theory. It is shown to be in very good agreement with our simulations than all other theories. The asymptotic behavior of both simulations and GMPK1 agrees with that derived by Gopich and Szabo @Chem. Phys. 284, 91 ~2002!#. © 2003 American Institute of Physics. @DOI: 10.1063/1.1570816#
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