The theoretical study of the ground-state polar chromium-alkali-metal-atom molecules

- Research goal is properties of the electronic ground state of polar molecules.
- The electronic structure calculations are performed with CASSCF and MRCI methods.
- The large dipole moment of 6Σ+ ground state are achieved at equilibrium bond length.
- The present results pave the way towards the further study of polar molecules.

Potential energy curves and permanent dipole moments of the 6Σ+ and 8Σ+ ground state of CrX (X = Li, Na, K, Rb and Cs) are calculated by employing the complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) methods. The spectroscopic constants for the 6Σ+ and 8Σ+ ground state of these molecules are calculated. Moreover, CrK, CrRb and CrCs molecules with large values of permanent dipole moment (CrK: 5.553 D, CrRb: 6.341 D and CrCs: 6.731 D) at the equilibrium bond distance are potentially interesting candidates for ultracold anisotropic long-range dipole-dipole interactions and many-body physics studies.

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