ИСТИНА

Within the field of modern molecular physics laser synthesis and cooling has seen a surge of attention. Due to their attractive properties, heteronuclear alkali metal dimers have been singled out as especially advantageous diatomics. In particular, the LiRb molecule has a large permanent dipole moment in both ground and excited electronic states which not only allows for easy manipulation by external electric field but also makes it possible to use as a base material for quantum computers. Recently, few laser schemes for the assembly and cooling of the LiRb molecule have been proposed, found and probed. However, a systematical searching of the most efficient opticalpathwaysforconversionofultracoldLiandRbatomsintothestablegroundmolecularstate,indispensably requires highly accurate term values, and radiative and electric properties of the ”intermediate” excited states, especially possessing strong ”mixed” singlet-triplet character. We accomplished a comprehensive deperturbation analysis of the spin-orbit coupled A1Σ+ ∼b3Π and D1Π∼d 3ΠcomplexesoftheLiRbmoleculeexploitingtherecentspectroscopicobservations[1-3]andourownelectronic structure estimates. The large scale ab initio calculations were performed within the framework of a pure Hund’s coupling case ”a” for both singlet and triplet state manifolds converging to the lowest three dissociation limits. The adiabatic potential energy curves (PECs), spin-orbit (SO) and angular coupling matrix elements as well as the permanent and transition dipole moments were calculated in a wide range of inter-atomic distances. Most obtained electronic matrix elements demonstrate a pronounced dependence on inter-atomic distance due to strong configuration interaction occurring in the chemical bond domain. The predicted SO splitting in the triplet b3Π and d3Π states are found to be in good agreement with their experimental counterparts [2]. The rigorous coupledchannel(CC)deperturbationmodelwasusedtodescribethespin-orbitandspin-rotationalinteractionsinmutually perturbedstates ofthe A1Σ+ ∼b3Πand D1Π∼d3Πcomplexes of LiRb on thespectroscopic level(∼0.01cm−1) of accuracy. The adjusted fitting parameters of the developed CC model (such as PECs and SO matrix elements) were then applied for the simulation of the stimulated Raman a3Σ+ → [A1Σ+ ∼b3Π]/[D1Π∼d3Π] →X1Σ+ processes which can lead to efficient formation of ultracold LiRb molecules in their absolute ground state vX = 0; JX = 0. The work was supported by the RFBR grant Nr. 16-03-00529a. References [1] A. Altaf, S. Dutta, J. Lorenz, J. Perez-Rios, Y.P. Chen, D. S. Elliott, J. Chem. Phys. 142, 114310, (2015). [2] I. Stevenson, D. Blasing, A. Altaf, Y. P. Chen, D. S. Elliott, J. Chem. Phys.,145, 224301, (2016). [3] I. Stevenson, D. B. Blasing, A. Altaf, Y. P. Chen, D. S. Elliott, Phys. Rev. A94, 062503, (2016).