Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules

Ab initio and long-range studies of the electronic transition dipole moments among the low-lying... The spin allowed electronic transition dipole moments (ETDM) of rubidium and cesium dimers are calculated among the states converging to the lowest three dissociation limits. The ETDM functions are evaluated for a wide range of internuclear distances R in the basis of the spin-averaged wavefunctions corresponding to pure Hund׳s coupling case (a) by using small (including the 8 subvalence +1 valence electrons) effective core pseudopotentials (ECP). The dynamic correlation is accounted for in a large scale multi-reference configuration interaction (MR-CI) method applied to only two valence electrons. The core-polarization potentials (CPP) are implemented to implicitly take the residual core–valence effect into account. The reliability of the present EDTM functions is discussed through comparison with preceding ab initio calculations and their long range perturbation theory counterparts. The achieved accuracy allowed us to quantitatively support the asymptotic behavior of the ETDM functions predicted in Marinescu and Dalgarno (1995 [4]). The long R-range transition moments could be useful to optimize stimulated Raman processes employed in ultracold molecule production. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Quantitative Spectroscopy & Radiative Transfer Elsevier

Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules

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Publisher
Elsevier
Copyright
Copyright © 2016 Elsevier Ltd
ISSN
0022-4073
eISSN
1879-1352
D.O.I.
10.1016/j.jqsrt.2016.01.004
Publisher site
See Article on Publisher Site

Abstract

The spin allowed electronic transition dipole moments (ETDM) of rubidium and cesium dimers are calculated among the states converging to the lowest three dissociation limits. The ETDM functions are evaluated for a wide range of internuclear distances R in the basis of the spin-averaged wavefunctions corresponding to pure Hund׳s coupling case (a) by using small (including the 8 subvalence +1 valence electrons) effective core pseudopotentials (ECP). The dynamic correlation is accounted for in a large scale multi-reference configuration interaction (MR-CI) method applied to only two valence electrons. The core-polarization potentials (CPP) are implemented to implicitly take the residual core–valence effect into account. The reliability of the present EDTM functions is discussed through comparison with preceding ab initio calculations and their long range perturbation theory counterparts. The achieved accuracy allowed us to quantitatively support the asymptotic behavior of the ETDM functions predicted in Marinescu and Dalgarno (1995 [4]). The long R-range transition moments could be useful to optimize stimulated Raman processes employed in ultracold molecule production.

Journal

Journal of Quantitative Spectroscopy & Radiative TransferElsevier

Published: Jul 1, 2016

References

  • All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
    Lim, I.S.; Schwerdtfeger, P.; Metz, B.; Stoll., H.
  • Ab initio relativistic effective potentials with spin–orbit operators. IV. Cs through Rn
    Ross, R.B.; Powers, J.M.; Atashroo, T.; Ermler, W.C.; John, L.A.; Christiansen, P.A.
  • A second order multiconfiguration SCF procedure with optimum convergence
    Werner, H.J.; Knowles, P.J.
  • Proposed modification of the criterion for the region of validity of the inverse-power expansion in diatomic long-range potentials
    Ji, B.; Tsai, C.C.; Stwalley, W.C.

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