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New Journal of Physics

Towards sympathetic cooling of large molecules: cold collisions between benzene and rare gas atoms

Paolo Barletta, Jonathan Tennyson, P. F. Barker

Published May 14, 2009• 29 citations
Publisher

Abstract

This paper reports on calculations of collisional cross sections for the complexes X –C 6 H 6 ( X = 3 He, 4 He, Ne) at temperatures in the range 1 μK–10 K and shows that relatively large cross sections in the 10 3 –10 5 Å 2 range are available for collisional cooling. Both elastic and inelastic processes are considered in this temperature range. The calculations suggest that sympathetically cooling benzene to microkelvin temperatures is feasible using these co-trapped rare gas atoms in an optical trap.

DOI
10.1088/1367-2630/11/5/055029

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This paper reports on calculations of collisional cross sections for the complexes X –C 6 H 6 ( X = 3 He, 4 He, Ne) at temperatures in the range 1 μK–10 K and shows that relatively large cross sections in the 10 3 –10 5 Å 2 range are available for collisional cooling. Both elastic and inelastic processes are considered in this temperature range. The calculations suggest that sympathetically cooling benzene to microkelvin temperatures is feasible using these co-trapped rare gas atoms in an optical trap.
We study collisions of para-H2{\mathrm{H}}_{2}H2​ with five rare-gas atomic species (He, Ne, Ar, Kr, and Xe) over the range from $1\phantom{\rule{0.3em}{0ex}}\mathrm{K}\phantom{\rule{0.3em}{0ex}}\text{to}\phantom{\rule{0.3em}{0ex}}1\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{K}$ and evaluate the feasibility of sympathetic cooling H2{\mathrm{H}}_{2}H2​ with ultracold ground state rare-gas atoms co-trapped within a deep optical trap. Collision cross sections over this large temperature range show that all of these species could be used to cool H2{\mathrm{H}}_{2}H2​ to ultracold temperatures and that argon and helium are the most promising species for future experiments. A simple yet accurate method for calculating the microscopic observables needed in the present analysis is also described, as well as the sensitivity of the calculated cross sections to the potential energy surface used.
We consider the prospect of using ultracold hydrogen atoms for sympathetic cooling of fluorine atoms to microkelvin temperatures. We carry out quantum-mechanical calculations on collisions between cold F and H atoms in magnetically trappable states and show that the ratio of elastic to inelastic cross sections remains high across a wide range of temperatures and magnetic fields. For F atoms initially in the spin-stretched state (2P3/2{}^{2}{P}_{3/2}2P3/2​, f=mf=+2f={m}_{f}=+2f=mf​=+2), sympathetic cooling appears likely to succeed from starting temperatures around 1 K or even higher. This occurs because inelastic collisions are suppressed by ppp-wave and ddd-wave barriers that are 600 mK and 3.2 K high, respectively. In combination with recent results on H+NH\mathrm{H}+\mathrm{NH}H+NH and H+OH\mathrm{H}+\mathrm{OH}H+OH collisions [M. L. Gonz\'alez-Mart\'{\i}nez and J. M. Hutson, Phys. Rev. Lett. 111, 203004 (2013)], this establishes ultracold H atoms as a very promising and versatile coolant for atoms and molecules that cannot be laser-cooled.
We present a theoretical study of elastic and rotationally inelastic collisions of NH3 and ND3 with rare gas atoms (He, Ne, Ar, Kr, Xe) at low energy. Quantum close-coupling calculations have been performed for energies between 0.001 and 300 cm(-1). We focus on collisions in which NH3 is initially in the upper state of the inversion doublet with j = 1, k = 1, which is the most relevant in an experimental context as it can be trapped electrostatically and Stark-decelerated. We discuss the presence of resonances in the elastic and inelastic cross sections, as well as the trends in the inelastic cross sections along the rare gas series and the differences between NH3 and ND3 as a colliding partner. We also demonstrate the importance of explicitly taking into account the umbrella (inversion) motion of NH3 in order to obtain accurate scattering cross sections at low collision energy. Finally, we investigate the possibility of sympathetic cooling of ammonia using cold or ultracold rare gas atoms. We show that some systems exhibit a large ratio of elastic to inelastic cross sections in the cold regime, which is promising for sympathetic cooling experiments. The close-coupling calculations are based on previously reported ab initio potential energy surfaces for NH3-He and NH3-Ar, as well as on new, four-dimensional, potential energy surfaces for the interaction of ammonia with Ne, Kr, and Xe, which were computed using the coupled-cluster method and large basis sets. We compare the properties of the potential energy surfaces corresponding to the interaction of ammonia with the various rare gas atoms.
We propose to sympathetically slow and cool polar molecules in a cold, low-density beam using laser-cooled Rydberg atoms. The elastic collision cross sections between molecules and Rydberg atoms are large enough to efficiently thermalize the molecules even in a low-density environment. Molecules traveling at 100 m/s can be stopped in under 30 collisions with little inelastic loss. Our method does not require photon scattering from the molecules and can be generically applied to complex species for applications in precision measurement, quantum information science, and controlled chemistry.
We show theoretically that ultracold hydrogen atoms have very favorable properties for sympathetic cooling of molecules to microkelvin temperatures. We calculate the potential energy surfaces for spin-polarized interactions of H atoms with the prototype molecules $\mathrm{NH}(^{3}\ensuremath{\Sigma}^{\ensuremath{-}})$ and $\mathrm{OH}(^{2}\ensuremath{\Pi})$ and show that they are shallow (50 to $80\text{ }\text{ }{\mathrm{cm}}^{\ensuremath{-}1}$) and only weakly anisotropic. We carry out quantum collision calculations on H+NH\mathrm{H}+\mathrm{NH}H+NH and H+OH\mathrm{H}+\mathrm{OH}H+OH and show that the ratio of elastic to inelastic cross sections is high enough to allow sympathetic cooling from temperatures well over 1 K for NH and around 250 mK for OH.