A GENERALIZED VALENCE-BOND PLUS CONFIGURATION-INTERACTION DESCRIPTION OF THE P2O MOLECULE

Generalized valence bond and configuration interaction calculations are presented for both the singlet (1) Sigma(+) and (II)-I-3 states of the P2O molecule. Potential energy surfaces for the dissociation of these two states along the R(pp) coordinate are also presented. Examination of the potential surfaces indicates that whereas the (1) Sigma(+) state is bound relative to the PO + P fragments, the (II)-I-3 state is totally repulsive. The crossing of the two potential curves at relatively low energy strongly suggests that the failure to observe P2O at room temperature is due to the existence of a dissociative channel provided by the repulsive nature of the (II)-I-3 state.