TY - JOUR

T1 - Cold magnetically trapped 2Dg scandium atoms. I. Interaction potential

AU - Karman, Tijs

AU - Chu, Xi

AU - Groenenboom, Gerrit C.

N1 - Publisher Copyright:
© 2014 American Physical Society.

PY - 2014/11/5

Y1 - 2014/11/5

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=84909957926&partnerID=8YFLogxK

U2 - 10.1103/PhysRevA.90.052701

DO - 10.1103/PhysRevA.90.052701

M3 - Article

AN - SCOPUS:84909957926

SN - 1050-2947

VL - 90

JO - Physical Review A - Atomic, Molecular, and Optical Physics

JF - Physical Review A - Atomic, Molecular, and Optical Physics

IS - 5

M1 - 052701

ER -