Physical Review A
American Physical Society
Biochemistry | Chemistry | Life Sciences | Physical Sciences and Mathematics
We present a first principles description of the interaction of two ground-state scandium atoms. Scandium has a 2Dg 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 n-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 2Dg + 2Dg limit. Diabatic potentials are presented that can be used in quantum scattering calculations, in order to study Zeeman relaxation of ultracold scandium atoms.
© 2014 American Physical Society
Karman, Tijs, Xi Chu, and Gerrit C. Groenenboom. "Cold Magnetically Trapped 2Dg Scandium Atoms. I. Interaction Potential." Physical Review A 90 (2014): 11. Doi: 10.1103/PhysRevA.90.052701 http://journals.aps.org/pra/abstract/10.1103/PhysRevA.90.052701.