Reactions between cold methyl halide molecules and alkali-metal atoms

Lutz, Jesse J.; Hutson, Jeremy M.

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