An ab initio study of the bonding in BeH (X2Σ+), BeH- (X1Σ+), Be2(X1Σg+), O3 ((X)over-tilde1A1), and CO3 ((X)over-tilde1A1) through an adiabatic to diabatic transformation

We have studied the bonding situation in BeH (X-2 Sigma(+)), BeH- (X-1 Sigma(+)), Be-2 (X-1 Sigma(+)(g)), O-3 ((X) over tilde (1)A(1)), and CO3 ((X) over tilde (1)A(1)) both diabatically and adiabatically through MRCI calculations. In particular the Be containing species, BeH, BeH- and Be-2, are formed through an excited P-3 (2s(1)2p(1)) Be state, the ground state O-3 molecule results from the interaction of the excited O-2 (a(1)Delta(g))+ O (D-1) fragments and finally the CO3 species results from the combination of CO (a(3)Pi)+ 2 O (P-3) / O-2 (X-3 Sigma(-)(g)). [GRAPTHICS].