Abstract
The properties of the electronic ground state of the polar and paramagnetic chromium–closed-shell-atom molecules have been investigated. State-of-the-art ab initio techniques have been applied to compute the potential energy curves for the chromium–alkaline-earth-metal-atom, Cr (, Mg, Ca, Sr, Ba), and chromium–ytterbium, CrYb, 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 Douglas-Kroll-Hess Hamiltonian or 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 the atoms at large interatomic distances are also reported. The molecules under investigation are examples of species possessing both large magnetic and electric dipole moments making them potentially interesting candidates for ultracold many-body physics studies.
- Received 21 June 2013
DOI:https://doi.org/10.1103/PhysRevA.88.012519
©2013 American Physical Society