Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules

摘要

The properties of the electronic ground state of the polar and paramagneticeuropium-$S$-state-atom molecules have been investigated. Ab initio techniqueshave been applied to compute the potential energy curves for theeuropium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs),europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), andeuropium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation forthe high-spin electronic ground state. The spin restricted open-shell coupledcluster method restricted to single, double, and noniterative tripleexcitations, RCCSD(T), was employed and the scalar relativistic effects withinthe small-core energy-consistent pseudopotentials were included. The permanentelectric dipole moments and static electric dipole polarizabilities werecomputed. The leading long-range coefficients describing the dispersioninteraction between atoms at large internuclear distances $C_6$ are alsoreported. The EuK, EuRb, and EuCs molecules are examples of species possessingboth large electric and magnetic dipole moments making them potentiallyinteresting candidates for ultracold many-body quantum simulations whenconfined in an optical lattice in combined electric and magnetic fields.