Abstract
In the present study, we concisely report on Be3’s ground and several excited states of singlet, triplet, quintet, and septet spin symmetry at the MRCI/aug−cc−pV5Z computational level. We have constructed potential energy cuts along the bending coordinate under both C2v and Cs symmetry constraints. Both linear and bent configurations have been calculated that span an energy range of nearly 160 kcal/mol. The excited states result by promoting one, two or three valence electrons from the ground state’s electronic configuration. This electronic promotion destroys its sigma (2center – 2e−) bond(s) and the resulting asymmetry is at the very heart of the Jahn–Teller distortion.
Disclosure statement
No potential conflict of interest was reported by the author(s).