Ab initio study on digallane(4), Ga2H4

Abstract

The potential energy surface of digallane(4), Ga 2 H 4 , has been studied by ab initio molecular orbital theory at the MP2 level by using a Huzinaga valence triply ζ basis set supplemented with d-polarization functions. Six of the eight HF/3-21G * optimized structures were characterized as minima. Their bonding properties were studied by a topological electron density analysis. Of the ionic, covalent, and μ-hydrido bridged species the tri- and bidentate Ga + [GaH 4 ] - forms are the most stable isomers. However, the energy differences with the other isomers are less than 15 kcal/mol. The covalent D 2d isomer 5 is 3.5 kcal/mol less stable than 1