2003/05/09 by Svetlana Kotochigova, S. Kotochigova, Paul S. Julienne +3 · 84 citations
Chemistry · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Atomic and Subatomic Physics Research #Atomic physics #Bond dipole moment #Chemistry #Cold Atom Physics and Bose-Einstein Condensates #Computational chemistry #Dipole #Molecular physics #Molecule #Nuclear magnetic resonance #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Transition dipole moment #cond-mat.soft
paper · pdf · doi:10.1103/physreva.68.022501
published in Physical Review A 68(2) (American Physical Society) · 16 pages, 7 figures
arxiv created 2003/05/09 · openalex publication_date 2003/08/11 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
The relativistic configuration interaction valence-bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation. The permanent dipole moment of the ground-state X1\ensuremathΣ+ potential is found to be 0.30(2) ea0 at the equilibrium internuclear separation with excess negative charge on the potassium atom. For the a3\ensuremathΣ+ potential the dipole moment is an order of smaller magnitude (1 ea0=8.4783510^\ensuremath-30Cm). In addition, we calculate transition dipole moments between the two ground-state and excited-state potentials that dissociate to the K(4s)+Rb(5p) limits. Using this data we propose a way to produce singlet X1\ensuremathΣ+ KRb molecules by a two-photon Raman process starting from an ultracold mixture of doubly spin-polarized ground state K and Rb atoms. This Raman process is only allowed due to relativistic spin-orbit couplings and the absence of gerade-ungerade selection rules in heteronuclear dimers.