An ab initio study of the bonding in BeH (X 2Σ+), BeH− (X 1Σ+), Be2(X 1Σ+ g ), O3 (X˜1A1), and CO3 (˜X 1A1) through an adiabatic to diabatic transformation

Abstract

We have studied the bonding situation in BeH (), BeH− (), Be2 (), O3 (), and CO3 () both diabatically and adiabatically through MRCI calculations. In particular the Be containing species, BeH, BeH− and Be2, are formed through an excited 3P (2s 12p 1) Be state, the ground state O3 molecule results from the interaction of the excited O2 (a 1Δg) + O (1D) fragments and finally the CO3 species results from the combination of CO () + 2 O (3P) / O2 (X 3 .