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  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., 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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0023-E089-8 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-CBD7-E
Genre: Journal Article

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2058479.pdf (Publisher version), 854KB
 
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http://pubs.acs.org/doi/pdf/10.1021/jp5055815 (Publisher version)
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 Creators:
Ard, S. G., Author
Melko, J. J., Author
Martinez, O., Author
Ushakov, V. G., Author
Li, A., Author
Johnson, R. S., Author
Shuman, N. S., Author
Guo, H., Author
Troe, J.1, Author              
Viggiano, A. A., Author
Affiliations:
1Emeritus Group of Spectroscopy and Photochemical Kinetics, MPI for Biophysical Chemistry, Max Planck Society, ou_578625              

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 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.

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Language(s): eng - English
 Dates: 2014-07-312014-08-28
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jp5055815
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Title: The Journal of Physical Chemistry A
Source Genre: Journal
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Pages: - Volume / Issue: 118 (34) Sequence Number: - Start / End Page: 6789 - 6797 Identifier: -