A full con ® guration interaction study of the low-lying states of the BH molecule

A full con ® guration interaction study on the BH molecule is presented. The potential energy curves of 20 di erent electronic states have been calculated correlating the four valence electrons. On the two most important states, i.e. the X1 R + and A1 P states, a complete study has been performed. This includes the e ect of core electron correlation, estimated via truncated con ® guration interaction techniques. The dissociation energy of the molecule in the two states and the height of the predissociative barrier in the A1 P state have been determined with basis sets of increasing quality. 1