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arXiv:1806.08586 · Physical Chemistry Chemical Physics

The RbSr 2 Σ + ground state investigated via spectroscopy of hot and ultracold molecules

A. Ciamei, J. Szczepkowski, Alex Bayerle, Vincent Barbé, Lukas Reichsöllner, Slava Malenkova Tzanova, Chun-Chia Chen, Benjamin Pasquiou, A. Grochola, Pawel Kowalczyk, W. Jastrzȩbski, Florian Schreck

Published Jan 1, 2018• 36 citations
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Abstract

states. As first outcomes of our analysis, we calculate the s-wave scattering properties for all stable isotopic combinations and corroborate the locations of Fano-Feshbach resonances between alkali Rb and closed-shell Sr atoms recently observed [V. Barbéet al., Nat. Phys., 2018, 14, 881]. These results and more generally our strategy should greatly contribute to the generation of ultracold alkali-alkaline-earth dimers, whose applications range from quantum simulation to state-controlled quantum chemistry.

DOI
10.1039/c8cp03919d

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states. As first outcomes of our analysis, we calculate the s-wave scattering properties for all stable isotopic combinations and corroborate the locations of Fano-Feshbach resonances between alkali Rb and closed-shell Sr atoms recently observed [V. Barbéet al., Nat. Phys., 2018, 14, 881]. These results and more generally our strategy should greatly contribute to the generation of ultracold alkali-alkaline-earth dimers, whose applications range from quantum simulation to state-controlled quantum chemistry.
Ultracold molecules have recently attracted much attention because of their envisioned impact on both technology and fundamental science. The physics within them, i.e. their rich internal structure, and between them, i.e. long-range interactions, offer an increased complexity compared to atoms, while allowing for full experimental quantum control of the relevant degrees of freedom. A promising method of production consists of a first stage, whereby the component atoms are trapped and cooled to ultracold temperatures, and a second stage, whereby these are associated into dimers. In particular, the ability of cooling alkaline-earth (AE) elements, besides more traditional alkalis (A), has put production of AE-AE and A-AE molecules within experimental reach. Homonuclear ground-state AE-AE, because of their insensitivity to external electric and magnetic fields, have been proposed for metrology and precision measurements. In this work we investigate efficient production of Sr dimers starting from either an atomic Mott-insulator or Bose-Einstein condensate. Heteronuclear ground-state A-AE would allow for novel few-body and many-body physics experiments. In this thesis we investigate production schemes for RbSr dimers, which oweing to their large electric and magnetic dipole moments and heavy mass, are ideal candidates for the attainment of quantum degeneracy and subsequent experiments. We show our results from optical spectroscopy and combine them with thermal fluorescence data from our collaborators in Warsaw to derive the ground-state potential energy curve. Finally, we report on the experimental observation of magnetic Fano-Feshbach resonances between Rb and Sr and argue for their applicability to efficient molecule production.
We investigate the interactions between ultracold alkali-metal atoms and closed-shell atoms using electronic structure calculations on the prototype system Rb+Sr. There are molecular bound states that can be tuned across atomic thresholds with a magnetic field and previously neglected terms in the collision Hamiltonian that can produce zero-energy Feshbach resonances with significant widths. The largest effect comes from the interaction-induced variation of the Rb hyperfine coupling. The resonances may be used to form paramagnetic polar molecules if the magnetic field can be controlled precisely enough.
Research on ultracold molecules has seen a growing interest recently in the context of high-resolution spectroscopy and quantum computation. The preparation of molecules in low vibrational levels of the ground state is experimentally challenging, and typically achieved by population transfer using excited electronic states. On the theoretical side, highly accurate potential energy surfaces are needed for a correct description of processes such as the coherent de-excitation from the highest and therefore weakly bound vibrational levels in the electronic ground state via couplings to electronically excited states. Particularly problematic is the correct description of potential features at large intermolecular distances. Franck-Condon overlap integrals for nuclear wavefunctions in barely bound vibrational states are extremely sensitive to inaccuracies of the potential at long range. In this study, we compare the predictions of common, wavefunction-based ab initio techniques for a known de-excitation mechanism in alkali-alkaline earth dimers. It is the aim to analyze the predictive power of these methods for a preliminary evaluation of potential cooling mechanisms in heteronuclear open shell systems which offer the experimentalist an electric as well as a magnetic handle for manipulation. The series of XXX-Sr molecules, with XXX = Li, Na, K and Rb, has been chosen for a direct comparison. Quantum degenerate mixtures of Rb and Sr have already been produced,\footnote{B. Pasquiou, A. Bayerle, S. M. Tzanova, S. Stellmer, J. Szczepkowski, M. Parigger, R. Grimm, and F. Schreck, Phys. Rev. A, 2013, 88, 023601} making this combination very promising for the production of ultracold molecules.
Ultracold diatomic molecules find application in quantum studies ranging from controlled chemistry and precision measurement physics to quantum many-body simulation and potentially quantum computing. Accurate knowledge of molecular properties is required to guide and explain ongoing experiments. Here, in an extensive and comparative study, we theoretically investigate the electronic properties of the ground-state diatomic molecules composed of alkali-metal (Li, Na, K, Rb, Cs, Fr) and alkaline-earth-metal (Be, Mg, Ca, Sr, Ba, Ra) atoms. We study 78 heteronuclear and homonuclear diatomic combinations, including 21 alkali-metal molecules in the ${X}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}$ and ${a}^{3}{\mathrm{\ensuremath{\Sigma}}}^{+}$ electronic states, 36 alkali-metal--alkaline-earth-metal molecules in the ${X}^{2}{\mathrm{\ensuremath{\Sigma}}}^{+}$ electronic state, and 21 alkaline-earth-metal molecules in the ${X}^{1}{\mathrm{\ensuremath{\Sigma}}}^{+}$ electronic state. We calculate potential energy curves, permanent electric dipole moments, and polarizabilities using the hierarchy of coupled-cluster methods up to CCSDTQ with large Gaussian basis sets and small-core relativistic energy-consistent pseudopotentials. We collect and analyze corresponding spectroscopic constants. We estimate computational uncertainties and compare the present values with previous experimental and theoretical data to establish a different theoretical benchmark. The presented results should be useful for further application of the studied molecules in modern ultracold physics and chemistry experiments.
This thesis reports on calculations of the scattering properties of a variety of ultracold alkali-metal mixtures. In particular, we have calculated the scattering properties of homonuclear mixtures of 85Rb, in a variety of incoming channels, and we have calculated the properties of heteronuclear mixtures of the isotopologues of Rb and Cs, and K and Cs. In general, we are interested in the location and character of Feshbach resonances in these mixtures with a view towards ultracold molecule formation. In 85Rb there is a rich Feshbach structure and potential uses for the resonances that we find, in the scattering lengths of the various incoming channels, are discussed. In 85RbCs there is a rich Feshbach structure and the prospects for ultracold molecule formation using this system are detailed. Similarly, we detail the Feshbach resonances of 87RbCs and discuss our results in the context of the successful formation of ultracold ground-state molecules. In the isotopologues of KCs each system has a rich Feshbach structure and we detail the location and width of the resonances, as well as the potential for ultracold molecule formation using each of the isotopes of potassium. In addition to scattering calculations, we have also calculated the location and character of the highest-lying bound states of each system. We have investigated the energy dependence of the scattering length using accurate coupled-channel calculations on 6Li, 39K and 133Cs to explore the behaviour of the effective range in the vicinity of both broad and narrow Feshbach resonances. We present an alternative parametrization of the effective range and further demonstrate that an analytical form of an energy and magnetic field-dependent phase shift, based on multichannel quantum defect theory, gives accurate results for the energy-dependent scattering length. Lastly, we examine the effect of additional external fields on alkali-metal collisions and discuss how external fields can be used to manipulate the interaction properties of a system.