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Resonance and reaction

Authors :
Roland Lefebvre
Nimrod Moiseyev
Victor Ryaboy
Source :
Journal of Molecular Structure: THEOCHEM. 332:209-215
Publication Year :
1995
Publisher :
Elsevier BV, 1995.

Abstract

We examine two thermal reaction rates which can be defined for a one-dimensional model of a reaction dominated by a transient resonance. One of the rates corresponds to thermally equilibrated reactants in the region preceding the symmetrical double barrier potential supporting the intermediate complex. The other rate corresponds to pre-reaction thermal equilibration extending over the intermediate species. One rate is found to be twice the other. Numerical and analytical arguments are given to reach this conclusion. This discussion leads to a restrictive condition in the application of a formula given previously (R. Lefebvre and N. Moiseyev, J. Chem. Phys., 93 (1990) 7173) to relate the rate in the tunnelling regime to the set of artificial resonances produced by box quantization.

Details

ISSN :
01661280
Volume :
332
Database :
OpenAIRE
Journal :
Journal of Molecular Structure: THEOCHEM
Accession number :
edsair.doi...........8bffa68b8bb08bad59fd368c7c2e8696
Full Text :
https://doi.org/10.1016/0166-1280(94)03949-l