TITLE

Flux–flux correlation function study of resonance effects in reactive collision

AUTHOR(S)
Ryaboy, Victor; Lefebvre, Roland
PUB. DATE
December 1993
SOURCE
Journal of Chemical Physics;12/15/1993, Vol. 99 Issue 12, p9547
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Thermal rate constants for a one-dimensional model of a reactive collision involving a transient resonance are calculated by using autocorrelation functions of the flux operator in a finite basis set representation [Miller, Schwartz, and Tromp (MST), J. Chem. Phys. 79, 4889 (1983)] and performing either integration over time (MST) or Pade extrapolation to zero of an energy parameter [Lefebvre, Ryaboy, and Moiseyev, J. Chem. Phys. 98, 8601 (1993)]. The two procedures prove to be equally successful. We observe that in the time dependent approach, the correlation function of the reactive flux operator shows, as expected, damped oscillations with a period which slightly depends on the temperature. However, these oscillations are decaying on a time scale that is significantly shorter than the resonance lifetime. This finding shows that the flux–flux correlation function approach is applicable to calculations of thermal rate constants for reactions which proceed via formation of intermediate complexes as well as to studies of short time direct reactive processes.
ACCESSION #
7629352

 

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