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Reactions between cold methyl halide molecules and alkali-metal atoms

Lutz, Jesse J.; Hutson, Jeremy M.

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Authors

Jesse J. Lutz



Abstract

We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH3X (X = F, Cl, Br, I) and alkali-metal atoms A (A = Li, Na, K, Rb) using high-level ab initio calculations. We examine the anisotropy of each intermolecular potential energy surface (PES) and the mechanism and energetics of the only available exothermic reaction pathway, CH3X + A→CH3 + AX. The region of the transition state is explored using two-dimensional PES cuts and estimates of the activation energies are inferred. Nearly all combinations of methyl halide and alkali-metal atom have positive barrier heights, indicating that reactions at low temperatures will be slow.

Citation

Lutz, J. J., & Hutson, J. M. (2014). Reactions between cold methyl halide molecules and alkali-metal atoms. The Journal of Chemical Physics, 140(1), Article 014303. https://doi.org/10.1063/1.4834835

Journal Article Type Article
Publication Date Jan 1, 2014
Deposit Date Jan 13, 2014
Publicly Available Date Jan 28, 2014
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 140
Issue 1
Article Number 014303
DOI https://doi.org/10.1063/1.4834835

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Copyright Statement
© 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Lutz, Jesse J. and Hutson, Jeremy M. (2014) 'Reactions between cold methyl halide molecules and alkali-metal atoms.', Journal of chemical physics., 140 (1). 014303 and may be found at http://dx.doi.org/10.1063/1.4834835




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