Reactions between cold methyl halide molecules and alkali-metal atoms

Abstract

We investigate the potential energy surfaces and activation energies for reactions between methyl halide molecules CH${}_{3}X$ ($X$ = F, Cl, Br, I) and alkali-metal atoms $A$ ($A$ = Li, Na, K, Rb) using high-level {\it 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, ${\mathrm{CH}}_{3}X+A\to {\mathrm{CH}}_3+AX$. 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.

Version accepted by J. Chem. Phys, Nov 2013. 10 pages, 5 figures

References in corpus (4)

• Sisyphus Cooling of Electrically Trapped Polyatomic Molecules
• Evaporative cooling of the dipolar radical OH
• Molecule formation in ultracold atomic gases
• Large Effects of Electric Fields on Atom-Molecule Collisions at Millikelvin Temperatures

Cited by in corpus (2)

• Optoelectrical cooling of polar molecules to sub-millikelvin temperatures
• Modeling sympathetic cooling of molecules by ultracold atoms