Abstract
The molecular structures and spectroscopic constants of the ground electronic states of LiCl− and LiBr− are investigated with the coupled-cluster method. To improve the accuracy of our calculations, we have employed the extrapolation schemes as well as corrections of the core–valence correlation and scalar relativistic effect. The equilibrium parameters, potential energy curves, force constants, vibrational energy levels and spectroscopic parameters of both molecular ions are derived, in which those of LiBr− are reported for the first time. The electron affinities and vertical detachment energies of neutral and anionic LiCl and LiBr are also evaluated.
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