Abstract
We present a first principles description of the interaction of two ground-state scandium atoms. Scandium has a ground state. Thirty molecular states correlate to the lowest dissociation limit of the dimer. In the short range, potential energy curves are calculated using second-order -electron valence state perturbation theory. The first-order long-range interaction is calculated at the complete active space self-consistent field level. We determine the second-order long-range dispersion interaction from atomic dynamic polarizabilities at imaginary frequencies. These polarizabilities are calculated using time-dependent density functional theory. We merge the short-range approach with the long-range model to obtain a physical description of the 30 potential energy curves correlating to the limit. Diabatic potentials are presented that can be used in quantum scattering calculations, in order to study Zeeman relaxation of ultracold scandium atoms.
- Received 27 July 2014
DOI:https://doi.org/10.1103/PhysRevA.90.052701
©2014 American Physical Society