Theoretical Reaction Kinetics Astride the Transition between Moderate and Deep Tunneling Regimes: The F + HD Case

For the reaction between F and HD, giving HF + D and DF + H, the rate constants, obtained from rigorous quantum scattering calculations at temperatures ranging from 350 K down to 100 K, show deviations from the Arrhenius behavior that have been interpreted in terms of tunneling of either H or D atom...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (33), p.6632-6641
Hauptverfasser:	Cavalli, S, Aquilanti, V, Mundim, K. C, De Fazio, D
Format:	Artikel
Sprache:	eng
Schlagworte:	Deuterium - chemistry Fluorides - chemistry Hydrogen - chemistry Kinetics Quantum Theory Temperature
Online-Zugang:	Volltext
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