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arXiv:0906.5314 · Physical Review Letters

Production of Ultracold NH Molecules by Sympathetic Cooling with Mg

Alisdair O. G. Wallis, Jeremy M. Hutson

Published Oct 28, 2009• 88 citations
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Abstract

We show that sympathetic cooling of NH molecules by Mg atoms has a good prospect of success. We carry out calculations on M-changing collisions of NH (3Sigma-) molecules in magnetically trappable states with Mg, using a recently calculated potential energy surface. We show that elastic collision rates are much faster than inelastic rates for a wide range of fields at temperatures up to 10 mK and that the ratio increases for lower temperatures and magnetic fields.

DOI
10.1103/physrevlett.103.183201

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We show that sympathetic cooling of NH molecules by Mg atoms has a good prospect of success. We carry out calculations on M-changing collisions of NH (3Sigma-) molecules in magnetically trappable states with Mg, using a recently calculated potential energy surface. We show that elastic collision rates are much faster than inelastic rates for a wide range of fields at temperatures up to 10 mK and that the ratio increases for lower temperatures and magnetic fields.
We calculate the interaction potential between N atoms and NH molecules and use it to investigate cold and ultracold collisions important for sympathetic cooling. The ratio of elastic to inelastic cross sections is large over a wide range of collision energy and magnetic field for most isotopic combinations, so that sympathetic cooling of NH molecules by N atoms is a good prospect. However, there are important effects due to a p-wave shape resonance that may inhibit cooling in some cases. We show that scaling the reduced mass used in the collision is approximately equivalent to scaling the interaction potential. We then explore the dependence of the scattering properties on the reduced mass and explain the resonant effects observed using angular-momentum-insensitive quantum defect theory.
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 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.
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have deep wells dominated by covalent forces. The resulting strong anisotropies will produce strongly inelastic collisions. The surfaces for interaction with alkaline-earth atoms have shallower wells that are dominated by induction and dispersion forces. For Be and Mg the anisotropy is small compared to the rotational constant of NH, so that collisions will be relatively weakly inelastic. Be and Mg are thus promising coolants for sympathetic cooling of NH to the ultracold regime.
Sympathetic cooling is one of the most promising techniques for producing ultracold molecules from precooled molecules. Previous researches have shown that it is inadequate to use the ultracold alkali-metal atoms as coolant for sympathetic cooling. To explore the possibility of ultracold alkali-earth-metal atoms as coolant, in this paper a theoretical investigation is performed of the cold collision dynamics for Xe-NH(X3∑-) system in magnetic fields. The interaction potential energies of Xe-NH complex are calculated respectively by using the single and double excitation coupled-cluster theory with the noniterative treatment of triple excitations[CCSD(T)] method and complete basis set limit extrapolated method. An analytic express of potential energy surface (PES) is given for the first time. A single global minimum value occurs at R=7.14a0, θ=102.76° with an energy of-153.54 cm-1, and the PES has a weak anisotropy. Combine the ab initio PES with quantum scattering theory, then the cold collisional dynamics of Xe-NH system in a magnetic field will be studied. The elastic and inelastic transition cross sections and their ratios of NH molecules in the lowest low-field following state (n=0, mj=1) under different magnetic fields and collisional energies are calculated. The results show that the elastic cross section is independent of magnetic field, and the inelastic cross section changes with magnetic field, especially at an ultracold temperature. A common rule of thumb is that to successfully implement cooling, the ratio of elastic cross section to inelastic cross section needs to reach 100 at least. The results suggest that it is likely to be a challenging work to perform sympathetic cooling of NH molecule by ultracold Xe atom.
We investigate the effect of hyperfine interactions on ultracold molecular collisions in magnetic fields, using 24{}^{24}24Mg(1S)+14{}^{1}S){+}^{14}1S)+14NH(${}^{3}{\ensuremath{\Sigma}}^{\ensuremath{-}}$) as a prototype system. We explore the energy and magnetic-field dependence of the cross sections, comparing the results with previous calculations that neglected hyperfine interactions [A.O.G. Wallis and J. M. Hutson, Phys. Rev. Lett. 103, 183201 (2009)]. The main effect of hyperfine interactions for spin relaxation cross sections is that the kinetic energy release of the dominant outgoing channels does not reduce to zero at low fields. This results in reduced centrifugal suppression of the cross sections and increased inelastic cross sections at low energy and low field. We also analyze state-to-state cross sections, for various initial states, and show that hyperfine interactions introduce additional mechanisms for spin relaxation. In particular, there are hyperfine-mediated collisions to outgoing channels that are not centrifugally suppressed. However, for Mg+NH\mathrm{Mg}+\mathit{NH}Mg+NH these unsuppressed channels make only small contributions to the total cross sections. We consider the implications of our results for sympathetic cooling of NH by Mg and conclude that the ratio of elastic to inelastic cross sections remains high enough for sympathetic cooling to proceed.