Ab initio quantum chemistry methods were applied to study the bifurcated bent hydrogen bonds Y… H2CZ (Z = O, S, Se) and Y…H2CZ2 (Z = F, Cl, Br) (Y = Cl-, Br-)
The adsorption and dissociation of NH3 on Ir{110}(1×2) have been investigated using the densityfunctional calculations at a coverage of 0.25 ML. The adsorption