Electronic structure calculation of the MgAlk (Alk = K, Rb, Cs) molecules for laser cooling experiments

Dunia Houalla, Wael Chmaisani, Nayla El-Kork, Mahmoud Korek

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

The potential energy curves for the molecules MgK, MgRb and MgCs have been computed by using the ab initio CASSCF/ (MRCI + Q) calculation. For the considered electronic states the static and transition dipole moment curves have been calculated along with the Franck-Condon factor (FCF), the spectroscopic constants Te, ωe, ωexe, Be, Re, and the fraction of ionic character. By using the canonical functions approach, the ro-vibrational constants Ev, Bv, Dv and the abscissas of the turning points Rmin, and Rmax, have been calculated. For these molecules, more than 109 electronic states have been investigated in the present work. These results have great significance to experimentalists as they provide efficient routes to form cold alkali and alkaline earth molecules.

Original languageBritish English
Pages (from-to)103-110
Number of pages8
JournalComputational and Theoretical Chemistry
Volume1108
DOIs
StatePublished - 15 May 2017

Keywords

  • Ab initio calculation
  • Dipole moments
  • Electronic structure
  • Franck-Condon factor
  • Ionicity
  • Potential energy curves
  • Ro-vibrational calculation
  • Spectroscopic constants

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