Binary association complexes of LiH, BeH(2), and BH(3). Relative isomer stabilities and barrier heights for their interconversion; energy barriers in the dimerization reactions.

The study of atomic and molecular clusters has been an active area of research in recent years. In this work we have performed accurate quantum chemical calculations to study dimeric molecular complexes formed between the simple hydrides LiH, BeH(2) and BH(3). The small size of these clusters makes it possible to study the corresponding potential energy surfaces in detail and understand the nature of the bonding in these clusters. The ground state structures of all the complexes are found to have two or three bridging hydrogen atoms.