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

Tijs Karman, Xi Chu, and Gerrit C. Groenenboom
Phys. Rev. A 90, 052701 – Published 5 November 2014

Abstract

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.

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  • Received 27 July 2014

DOI:https://doi.org/10.1103/PhysRevA.90.052701

©2014 American Physical Society

Authors & Affiliations

Tijs Karman1, Xi Chu2, and Gerrit C. Groenenboom1,*

  • 1Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Nijmegen, The Netherlands
  • 2Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Dynamics, University of Montana, Missoula, Montana 59812, USA

  • *gerritg@theochem.ru.nl

See Also

Cold magnetically trapped 2Dg scandium atoms. II. Scattering dynamics

Tijs Karman and Gerrit C. Groenenboom
Phys. Rev. A 90, 052702 (2014)

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Vol. 90, Iss. 5 — November 2014

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