Ab-Initio Calculations of the Dissociation Energy and Periodic Properties of the Heavy P-block Dimers

Molecular orbital calculations within the ab-initio framework using SBK-basis set at the RHF level are reported for heavy Pblockdimers of the fourth (Ga2, Ge2, As2, Se2 and Br2), fifth (In2, Sn2,Sb2, Te2 and I2) and sixth (Tl2, Pb2 and Bi2) rows. The results of themolecular orbital interpreted and correlated in terms of equilibriumbond length, bond order, bonded valence, total valence, total energy,nuclear energy, electronic energy, electron-electron energy, electronnuclearenergy, nuclear-nuclear energy and dissociation energy. Theeffect of d-orbital on the ground state properties is also reported. Theresults indicate that method used gives fairly satisfactory predicationof the molecular properties.