Molecular orbital calculations for iodine complexes: C2H4�I2 and C6H6�I2

Abstract

The INDO method is used with single and double-zeta Slater atomic orbital basis to calculate the wave functions and binding energies of ethylene iodine and benzene iodine which are treated as “super” molecules. The relative stability of the resting and axial structures of these complexes is investigated. It is found that the axial structure forms a stable bound state while the resting structure is rather unstable. Both, the polarization and charge transfer forces seem to play a more important role in the formation of the axial structure than in the resting one. A detailed description of the complex molecular orbitals is presented.