Ab-initio calculations of the dissociation energy and periodic properties of the heavy p-block dimers

Abstract EN

Molecular orbital calculations within the ab-initio frame work using SBK-basis set at the RHF level are reported for heavy Pblock dimers 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 the molecular orbital interpreted and correlated in terms of equilibrium bond length, bond order, bonded valence, total valence, total energy, nuclear energy, electronic energy, electron-electron energy, electronuclear energy, nuclear-nuclear energy and dissociation energy.

The effect of d-orbital on the ground state properties is also reported.

The results indicate that method used gives fairly satisfactory predication of the molecular properties.