This
work presents an electronic structure study employing multireference
configuration interaction MRCI calculations with Davidson correction
(+Q) of the ytterbium monobromide YbBr molecule. Adiabatic potential
energy curves (PECs), dipole moment curves, and spectroscopic constants
(such as Re, ωe, Be, De, Te, and μe) of the low-lying bound electronic
states are determined. The ionic character of the YbBr molecule at
the equilibrium position is also discussed. With spin–orbit
effects, 30 low-lying states in Ω = 1/2, 3/2, 5/2, 7/2 representation
are probed. The electronic transition dipole moment is calculated
between the investigated states and then used to determine transition
coefficients, for example, the Einstein coefficient of spontaneous
emission Aij and emission
oscillator strength fij. Vibrational parameters such as Eν, Bν, Dν, Rmin, and Rmax of the low vibrational levels of different bound states in both
Λ and Ω representations are also calculated. Upon calculating
the Franck–Condon factors, they are found to be perfectly diagonal
between three couples of low-lying excited states. Vibrational Einstein
coefficients and radiative lifetimes are computed as well for the
lowest vibrational transitions. Most of the data reported in this
work are presented here for the first time in the literature. Very
good accordance is obtained in comparison with the previously reported
constants by means of experimental methods.
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