PROPERTIES OF THE METAL-COMPLEX HYDRIDES - ABINITIO CALCULATION OF GEOMETRIC STRUCTURE, ELECTRONIC CHARGE-DISTRIBUTION AND BINDING-ENERGY OF LIBH4, NABH4, LIALH4, AND NAALH4

The essential features (geometries of the minima and of the saddle points, energy barriers) of the potential energy surface of the four hydrides YXH4 mentioned in the title have been determined with two basis sets, of minimal and DZ quality respectively. The importance of the different extent of the deformation of the XH4 group in the different structures of the four hydrides is brought out and discussed. The aspects of charge distribution and bonding are examined drawing on population analysis, comparison of the electrostatic molecular potentials and decomposition of the interaction energy (this last referred to the Y+ + XH4- → YXH4 process). The capability of XH3 in effecting the etherolytic disruption of the Y-H bond is finally brought out. © 1979 Springer-Verlag.