Molecular orbital calculations of the electronic structure of borazane

An ab initio molecular orbital calculation of the addition compound of boron hydride and ammonia has been carried out. By expanding the molecular orbitals of the addition compound in terms of the molecular orbitals of boron hydride and of ammonia in a separated state, the origin of charge transfer and bond formation between these two species in the interaction has been studied. A configuration analysis of the wavefunction of the addition compound has been performed.