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.
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.
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|Publisher Web site:||http://dx.doi.org/10.1063/1.4834835|
|Publisher 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|
|Date accepted:||No date available|
|Date deposited:||28 January 2014|
|Date of first online publication:||January 2014|
|Date first made open access:||No date available|
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