Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network

  Advanced Search  

Three-dimensional simulations of reversible bimolecular reactions: The simple target problem

Summary: Three-dimensional simulations of reversible bimolecular reactions:
The simple target problem
Alexander V. Popova)
and Noam Agmonb)
Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University,
Jerusalem 91904, Israel
Received 27 July 2001; accepted 28 August 2001
We report three-dimensional simulations of the reversible reaction A BC for a single static A
molecule and a uniform initial concentration of noninteracting B-molecules. The results are
compared with various analytic approximations for the time-dependence of the binding probability.
They are in excellent agreement with a recent theory of Sung and Lee J. Chem. Phys. 111, 796
1999 for all times and rate parameters. The second-order term in the long-time expansion of this
theory is incorrect, yet it explains an apparent kinetic transition observed when the B-concentration
increases. We also investigate the concentration profiles near the reversible trap. 2001 American
Institute of Physics. DOI: 10.1063/1.1412609
Bimolecular reactivity is a many-body problem. This has
been recognized early on by Smoluchowski,1
who has ob-
tained the survival probability, Sirr(t), of a static target mol-


Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem


Collections: Chemistry