Laser cooling and electronic structure of Be halide anions BeX- (X = Cl, Br, F, and I).

Abstract

The adiabatic potential energy curves of the low lying electronic states of the Be halide anions BeX- (Cl, Br, F, and I) have been investigated in the representation 2s+1Λ(+/-) by using the complete active space self-consistent field with a multireference configuration interaction method. The spectroscopic parameters Te, Re, ωe, and Be and the static and transition dipole moment μe were studied, and a rovibrational study of the investigated electronic states was performed. New electronic states were investigated here for the first time. The calculated highly diagonal Franck-Condon factor and the short radiative lifetime among the lowest vibrational levels of the X1Σ0+ - (1)3Π1 transitions of the molecular anion BeF- prove its candidacy for Doppler laser cooling. The experimental proof of the stability and the calculated experimental parameters, such as the vibrational branching ratio, the slowing distance, the recoil, and Doppler temperatures with the experimental conditions of the buffer gas cell of this anion, open the route for experimental work on the BeF- molecular ion.