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

Michał Tomza
Phys. Rev. A 90, 022514 – Published 22 August 2014

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, EuX(X=Li,Na,K,Rb,Cs), europium–alkaline-earth-metal-atom, EuY(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 C6 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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  • Received 7 July 2014

DOI:https://doi.org/10.1103/PhysRevA.90.022514

©2014 American Physical Society

Authors & Affiliations

Michał Tomza*

  • Faculty of Chemistry, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, Poland

  • *michal.tomza@chem.uw.edu.pl

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Issue

Vol. 90, Iss. 2 — August 2014

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