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arXiv · 1409.1191

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

Michał Tomza
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Abstract

The properties of the electronic ground state of the polar and paramagnetic europium-$S$-state-atom molecules have been investigated. Ab initio techniques have been applied to compute the potential energy curves for the europium-alkali-metal-atom, Eu$X$ ($X$=Li, Na, K, Rb, Cs), europium-alkaline-earth-metal-atom, Eu$Y$ ($Y$=Be, Mg, Ca, Sr, Ba), and europium-ytterbium, EuYb, molecules in the Born-Oppenheimer approximation for the high-spin electronic ground state. The spin restricted open-shell coupled cluster method restricted to single, double, and noniterative triple excitations, RCCSD(T), was employed and the scalar relativistic effects within the small-core energy-consistent pseudopotentials were included. The permanent electric dipole moments and static electric dipole polarizabilities were computed. The leading long-range coefficients describing the dispersion interaction between atoms at large internuclear distances $C_6$ are also reported. The EuK, EuRb, and EuCs molecules are examples of species possessing both large electric and magnetic dipole moments making them potentially interesting candidates for ultracold many-body quantum simulations when confined in an optical lattice in combined electric and magnetic fields.

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Michał Tomza. 2014-09-03. Ab initio properties of the ground-state polar and paramagnetic europium-alkali-metal-atom and europium-alkaline-earth-metal-atom molecules. https://doi.org/10.1103/physreva.90.022514

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