Ab initio properties of Li-group-II molecules for ultracold matter studies

Abstract

We perform a systematic investigation of the electronic properties of the 2σ+ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply powerful quantum chemistry coupled-cluster method and large basis sets to calculate potential energies and permanent dipole moments for the LiBe, LiMg, LiCa, LiSr, and LiYb molecules. Agreement of calculated molecular constants with existing experimental data is better than or equal to 8. Our results reveal a surprising irregularity in the dissociation energy and bond length with an increase in the reduced mass of the molecule. At the same time, the permanent dipole moment at the equilibrium separation has the smallest value between 0.01 a.u. and 0.1 a.u. for the heaviest (LiSr and LiYb) molecules and increases to 1.4 a.u. for the lightest (LiBe), where 1 a.u. is one atomic unit of dipole moment. We consider our study of the 2σ + molecules a first step towards a comprehensive analysis of their interactions in an optical trap. © 2011 American Institute of Physics.