Ab Initio Study of the Electronic Spectrum of B2H2

The results of ab initio calculations of the potential curves for the torsional motion, symmetric H-B stretching, and B-B stretching in low-lying valence- and Rydberg-character triplet and singlet electronic states of B2H2 are reported. Particularly, the dissociation process B2H2 --> BH + BH out of various electronic states of B2H2 is studied. The nature of binding in B2H2 is discussed in terms of the composition of the electronic wavefunctions. Copyright 1997Academic Press