Theoretical study on the ground state of the polar alkali-metal-barium moleculesPotential energy cur

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In this paper,we systematically investigate the electronic structure for the 2 Σ+ ground state of the polar alkali-metal-alkaline-earth-metal molecules BaAlk (Alk =Li,Na,K,Rb,and Cs).Potential energy curves and permanent dipole moments (PDMs) are determined using power quantum chemistry complete active space self-consistent field and multi-reference configuration interaction methods.
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