We present ab initio calculations (generalized valence bond plus configuration interaction, using relativistic effective core potentials) on the monopositive diatomic metal hydride ions of the third transition-metal series ( H M + through HgH+ plus BaH+ and LaH+). We analyze the trends in bond energies, equilibrium geometries, bond character, and excitation energies in terms of ( 1 ) the atomic...

Different reactivity parameters yield different results for the relative acidity of zeolitic Brønsted sites in thin films and in bulk materials. Whereas the adsorption energies of ammonia and pyridine are about the same, the energy of deprotonation is much lower for two-dimensional systems than for three-dimensional systems. It is shown that this is due to the smaller effective dielectric const...