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- Title
Ab initio calculations of the XI molecules (X = Li, Na, K, Rb) with the ionicity and laser cooling analysis.
- Authors
Zeid, Israa; Abdallah, Rania Al; El-Kork, Nayla; Korek, Mahmoud
- Abstract
For the alkali iodide molecules LiI, NaI, KI, and RbI, ab initio CASSCF/(MRCI+Q) calculations have been employed to investigate the adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2S+1Λ(+/−). The spectroscopic constants Te, Re, ωe, Be, αe, the dipole moment μe, and the dissociation energies De have been computed for the bound states. Additionally, the percentage ionic character fionic around the equilibrium position of the ground state and the (2)1Σ+ state has been estimated. Using the canonical function approach, these calculations have been followed by a rovibrational calculation from which the rovibrational constants Ev, Bv, Dv, and the abscissas of the turning points Rmin and Rmax for the investigated bound states are calculated.
- Subjects
BOUND states; RUBIDIUM; DIPOLE moments; ALKALI metals; POTENTIAL energy; MOLECULES; LASERS
- Publication
Canadian Journal of Physics, 2020, Vol 98, Issue 1, p45
- ISSN
0008-4204
- Publication type
Article
- DOI
10.1139/cjp-2018-0908