Abstract:The triplet and singlet potential curves of Be, generated by single and double excitations from 2u, into 3ug and (or) l n u are studied with a multireference configuration interaction (MRD-CI) method. Relative to x1C, +(2u,22u:) with Re = 4.72 bohr and we = 258 cm-I (calculated here), these antibonding MO + bonding MO excitations lead to average decreases in bond distance (in bohr) of 0.55 (2u, + 3ug), 0.88 (2u, + ln,), 0.93 (2u: + 3uglnu), and 1.22 (2u: + 1nu2). The increase in vibrational frequencies ranges from 240 to 600 cm-'. The 3u, MO is found to be less bonding than Inu, confirming predictions made by Bader et al. The experimental states A1JIU and BIZ,+ correspond to doubly excited l1JIU(2u,2 + 3uglnu) and singly excited l1C,+(2uU + 3ug), respectively. The 13C; and llAg states, both 2u: + l n: , preserve their doubly excited structure up to dissociation. Within the Franck-Condon region, l3HU changes from bound (2u: + 3ugln,) to repulsive (mixed 2uu + 1n$2u, + In,), thereby creating the unusual situation of a strongly bound potential (short Re, high we) with an adiabatic dissociation energy near zero. The singlet counterpart llHu, however, behaves regularly as its doubly excited character is maintained up to large R(Be-Be).