Further insight into the reaction FeO+ + H2 → Fe+ + H2O: Temperature dependent 
kinetics, isotope effects, and statistical modeling.

Ard, S. G.; Melko, J. J.; Martinez, O.; Ushakov, V. G.; Li, A.; Johnson, R. S.; Shuman, N. S.; Guo, H.; Troe, J.; Viggiano, A. A.

doi:10.1021/jp5055815

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Further insight into the reaction FeO+ + H2 → Fe+ + H2O: Temperature dependent kinetics, isotope effects, and statistical modeling.

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Troe, J.
Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society;

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2058479_Suppl.pdf
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Citation

Ard, S. G., Melko, J. J., Martinez, O., Ushakov, V. G., Li, A., Johnson, R. S., et al. (2014). Further insight into the reaction FeO+ + H2 → Fe+ + H2O: Temperature dependent kinetics, isotope effects, and statistical modeling. The Journal of Physical Chemistry A, 118(34), 6789-6797. doi:10.1021/jp5055815.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-E089-8

Abstract

The reactions of FeO+ with H2, D2, and HD were studied in detail from 170 to 670 K by employing a variable temperature selected ion flow tube apparatus. High level electronic structure calculations were performed and compared to previous theoretical treatments. Statistical modeling of the temperature and isotope dependent rate constants was found to reproduce all data, suggesting the reaction could be well explained by efficient crossing from the sextet to quartet surface, with a rigid near thermoneutral barrier accounting for both the inefficiency and strong negative temperature dependence of the reactions over the measured range of thermal energies. The modeling equally well reproduced earlier guided ion beam results up to translational temperatures of about 4000 K.