MolecularadsorptionAtomic geometry, electronic states and bonding of H2S-adsorption on the InP(110) surface are studied by using ab initio calculations, based on the pseudopotentials and density functional theory. The adsorption of the molecule removes the relaxation of the clean InP(110) surface. ...
The calculated structural data for the X 2 B 1 and A 2 A 1 states are in very good agreement with previous evidence, but the 2 B 2 state is found to exhibit an [S---H2]+ structure with large SH bond separations and a very small internuclear angle of 32°. Energies and wave...
The chlorine, metal, and sulphur atoms are collinear while the local C 2 axis of the hydrogen sulphide molecule intersects the axis defined by the heavy atoms at an angle, ϕ = 74.46(2)° for Cu and ϕ = 78.052(6)° for Ag. The molecular geometries are rationalised using simple ...
Similarly, the variations in the HSH angle for H2S in the complex are less than 0.3%. For the SO2 fragment, the variations in bond lengths are below 0.08% and the angle variation is within 0.6% when comparing the complex to the monomer values. Indeed, the results obtained from MP2 ...