Importance of Different Multipole Interactions in Fast Reactions at Low Temperature

For fast reactions dominated by long-range multipole interactions, the adiabatic capture model has been shown to work well for the calculation of rate constants. The contributions of different multipole interactions to the rate constants of fast diatom−diatom reactions at low temperatures have been...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1998-10, Vol.102 (42), p.8169-8173
Main Authors: Tan, Xiaofeng, Dong, Feng, Li, Xuechu
Format: Article
Language:English
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Summary:For fast reactions dominated by long-range multipole interactions, the adiabatic capture model has been shown to work well for the calculation of rate constants. The contributions of different multipole interactions to the rate constants of fast diatom−diatom reactions at low temperatures have been studied by employing the rotational adiabatic second-order perturbation theory (RA2PT). It is found that at ultralow temperatures the weak dipole−induced dipole or quadrupole−quadrupole interactions will probably become significant and even tend to dominate the reaction rate due to the properties of the rotational adiabatic potentials. Calculations for the CN(X) + O2 reaction and the CH(A) + CO quenching process have been performed to demonstrate this behavior.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp9819137