Be3−, an ab initio study

Abstract

We present high quality ab initio results (MRCI/aug-cc–pV5Z) on eleven Be3− states of X∼2B1, 12A1, 24B1, 34A2, 42Πu, 54Πg, 62B2, 74Σg-, 82B1, 92A2, and 102A1 symmetry spanning an energy range of about 30 kcal/mol. The ground anionic state is bound by 31.8 kcal/mol with respect to the ground X∼1A1 neutral Be3 state. The ground (X∼2B1) and first excited (12A1) anionic states result naturally from the ground neutral state by grafting an additional electron to the π and σ frame, respectively.