Franck-Condon factors for photodetachment from LiO(-), NaO(-), and KO(-)

The 1Sigma(+), 3Sigma(+), 1Pi, and 3Pi states of the negative ions and the 2Pi and 2Sigma(+) states of the neutral alkali oxides are studied at high levels of theory. The calculations show that ground state of the negative ions changes from 3Pi for LiO(-) to 1Sigma(+) for KO(-). Although the calculations give a 3Pi ground state for NaO(-), we cannot rule out the possibility that the very low-lying 1Sigma(+) state is the true ground state. The Franck-Condon factors for photodetachment of an electron from the 1Sigma(+) and/or 3Pi states of the negative ion are presented to help interpret photodetachment experiments. Our best results for the A 2Sigma(+) - X 2Pi separations in LiO and NaO are 2496 and 2061/cm, which are in excellent agreement with that deduced (2516 and 2018/cm) from experiment.