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The gas electron diffraction (GED) method along with quantum chemical calculations were used to determine the molecular structures of chloro(phthalocyaninato)aluminum(III) (ClPcAl) and chloro(phthalocyaninato)-gallium(III) (ClPcGa). The results from calculations showed all the molecules to have [C.sub.4v] symmetry with the metal atom above the plane defined by the four inner cavity N atoms and an almost planar macrocycle.

Density functional theory (DFT) is employed at the B3LYP level with different basis sets to predict the characters of the new (H2AIN3)(sub n) with n upto 4, including the stable optimized geometries, binding energies, and infrared spectra. Thermodynamic properties reveal the system of H2AIN3 is involved in dimer-trimer-tetramer equilibria, and the trimer is the main component.

The effect of the isomorphic substitution of silicon by aluminum on the structure of a zeolite cluster constituted by three tetrahedrons, within the framework of the density functional theory (DFT) and the atoms-in-molecules (AIM) theory is presented. The adsorption energy of hydrocarbons on zeolites is much smaller than the adsorption energy of small molecules with strongly polarized bonds, as indicated by the experimental data.

The gas-phase Si and Al oxyanions were formed by particle bombardment, isolated by mass, and then reacted with H2S in an ion trap secondary ion mass spectrometer. The radical anion SiO2.- reacted with H2S by abstracting a .SH radical to form the even-electron SiO2SH(super -).

An investigation was carried out of the ground electronic structure of the carbides BC and AlC, the ground and the first two excited states of the corresponding anions, BC(super -) and AlC(super -), the ground structures of the hydrides H-BC and H-AlC. The ground state of BC and AlC is of (super 4)Sigma(super -) symmetry; (super 3)pi is the ground state of the anions BC(super -) and AlC(super -).