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Carlos J. Cobos, Jürgen Troe

Prediction of Reduced Falloff Curves for Recombination Reactions at Low Temperatures

Strong collision falloff curves for barrierless recombination reactions at low temperatures are calculated taking into account transitional modes only. Specific rate constants k(E,J) from statistical adiabatic channel/classical trajectory (SACM/CT) calculations are used. Broadening factors of the falloff curves are found to depend only weakly on the temperature. A systematic analysis of the influence of the centrifugal barriers E₀(J), which are governed by the potential energy surface of the bond energies E₀, and of the number of transitional modes is made. Guidelines for estimating center broadening factors and shape functions for the broadening factors are given.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 08/2003
Pages: 1031

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