Structure of the Alkali-metal-atom-Strontium molecular ions: towards photoassociation and formation of cold molecular ions

The potential energy curves, permanent and transition dipole moments, and the static dipolar polarizability, of molecular ions composed of one alkali-metal atom and a Strontium ion are determined with a quantum chemistry approach. The molecular ions are treated as effective two-electron systems and are treated using effective core potentials including core polarization, large gaussian basis sets, and full configuration interaction. In the perspective of upcoming experiments aiming at merging cold atom and cold ion traps, possible paths for radiative charge exchange, photoassociation of a cold Lithium or Rubidium atom and a Strontium ion are discussed, as well as the formation of stable molecular ions

Study of coupled states for the (4s^{2})^{1}S + (4s4p)^{3}P asymptote of Ca_{2}

The coupled states A^{1}\Sigma_{u}^{+} (^{1}D +}1}S), c^{3}\Pi_{u} (^{3}P + ^{1}S) and a^{3}\Sigma_{u}^{+} (^{3}P +}1}S) of the calcium dimer are investigated in a laser induced fluorescence experiment combined with high-resolution Fourier-transform spectroscopy. A global deperturbation analysis of the observed levels, considering a model, which is complete within the subspace of relevant neighboring states, is performed using the Fourier Grid Hamiltonian method. We determine the potential energy curve of the A^{1}\Sigma_{u}^{+} and c^{3}\Pi_{u} states and the strengths of the couplings between them. The c^{3}\Pi_{u} and \as states are of particular importance for the description of collisional processes between calcium atoms in the ground state ^{1}S_{0} and excited state ^{3}P_{1} applied in studies for establishing an optical frequency standard with Ca.Comment: 15 pages, 12 figure

Long-range interactions between polar bialkali ground-state molecules in arbitrary vibrational levels

We have calculated the isotropic $C\_6$ coefficients characterizing the long-range van der Waals interaction between two identical heteronuclear alkali-metal diatomic molecules in the same arbitrary vibrational level of their ground electronic state $X^1\Sigma^+$. We consider the ten species made up of $^7$Li, $^{23}$Na, $^{39}$K, $^{87}$Rb and $^{133}$Cs. Following our previous work [M.~Lepers \textit{et.~al.}, Phys.~Rev.~A \textbf{88}, 032709 (2013)] we use the sum-over-state formula inherent to the second-order perturbation theory, composed of the contributions from the transitions within the ground state levels, from the transition between ground-state and excited state levels, and from a crossed term. These calculations involve a combination of experimental and quantum-chemical data for potential energy curves and transition dipole moments. We also investigate the case where the two molecules are in different vibrational levels and we show that the Moelwyn-Hughes approximation is valid provided that it is applied for each of the three contributions to the sum-over-state formula. Our results are particularly relevant in the context of inelastic and reactive collisions between ultracold bialkali molecules, in deeply bound or in Feshbach levels

Photoassociative creation of ultracold heteronuclear 6Li40K* molecules

We investigate the formation of weakly bound, electronically excited, heteronuclear 6Li40K* molecules by single-photon photoassociation in a magneto-optical trap. We performed trap loss spectroscopy within a range of 325 GHz below the Li(2S_(1/2))+K(4P_(3/2)) and Li(2S_(1/2))+K(4P_(1/2)) asymptotic states and observed more than 60 resonances, which we identify as rovibrational levels of 7 of 8 attractive long-range molecular potentials. The long-range dispersion coefficients and rotational constants are derived. We find large molecule formation rates of up to ~3.5x10^7s^(-1), which are shown to be comparable to those for homonuclear 40K_2*. Using a theoretical model we infer decay rates to the deeply bound electronic ground-state vibrational level X^1\Sigma^+(v'=3) of ~5x10^4s^(-1). Our results pave the way for the production of ultracold bosonic ground-state 6Li40K molecules which exhibit a large intrinsic permanent electric dipole moment.Comment: 6 pages, 4 figures, submitted to EP

Creating Ground State Molecules with Optical Feshbach Resonances in Tight Traps

We propose to create ultracold ground state molecules in an atomic Bose-Einstein condensate by adiabatic crossing of an optical Feshbach resonance. We envision a scheme where the laser intensity and possibly also frequency are linearly ramped over the resonance. Our calculations for $^{87}$Rb show that for sufficiently tight traps it is possible to avoid spontaneous emission while retaining adiabaticity, and conversion efficiencies of up to 50% can be expected

KRb Feshbach Resonances: Modeling the interatomic potential

We have observed 28 heteronuclear Feshbach resonances in 10 spin combinations of the hyperfine ground states of a 40K 87Rb mixture. The measurements were performed by observing the loss rates from an atomic mixture at magnetic fields between 0 and 700 G. This data was used to significantly refine an interatomic potential derived from molecular spectroscopy, yielding a highly consistent model of the KRb interaction. Thus, the measured resonances can be assigned to the corresponding molecular states. In addition, this potential allows for an accurate calculation of the energy differences between highly excited levels and the rovibrational ground level. This information is of particular relevance for the formation of deeply bound heteronuclear molecules. Finally, the model is used to predict Feshbach resonances in mixtures of 87Rb combined with 39K or 41K.Comment: 4 pages, 3 figure

Calculation of accurate permanent dipole moments of the lowest 1,3Σ+^{1,3} \Sigma^+ states of heteronuclear alkali dimers using extended basis sets

The obtention of ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we systematically investigate the ground state and the lowest triplet state of mixed alkali dimers (involving Li, Na, K, Rb, Cs) using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, gaussian basis sets, and effective terms for core polarization effects. We emphasize on the convergence of the results for permanent dipole moments regarding the size of the gaussian basis set, and we discuss their predicted accuracy by comparing to other theoretical calculations or available experimental values. We also revisit the difficulty to compare computed potential curves among published papers, due to the differences in the modelization of core-core interaction.Comment: accepted to J. Chem. Phy