Chemical Bonding and Electronic Structure of 4d-Metal Monosulfides

Bond distances, vibrational frequencies, dissociation energies, electron affinities, ionization potentials and dipole moments of the title molecules in neutral and charged ions were studied by use of density functional method. Ground states for each molecule were assigned. The calculated bond distance decreases with the increasing of atomic number of 4d metals, reaches minimum at RhS, then increases. For cationic molecules, the calculated bond distance decreases to the minimum at MoS⁺, then increases. The calculated vibrational frequency decreases from YS(YS⁺) to PdS(PdS⁺) for both neutral and cationic molecules. The bond ionic character decreases from YS(YS⁺) to PdS(PdS⁺) for neutral and cationic molecules. The bonding patterns are discussed and compared with the available studies. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.