Molecular electronic structure of aluminium trihalide dimers and their quadrupole couplings by the SCF–MS molecular-orbital method

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SCF–multiple scattering calculations have been performed on the aluminium trihalide dimers (Al2X6, X = F, Cl, Br, I), and the nuclear quadrupole constants of 27Al and the halides have been calculated except for the fluoride. The calculated quadrupole constants compare reasonably well with experiment except for Al2Cl6. The cause of the disagreement between the calculated and experimental quadrupole constants in Al2Cl6 is discussed. The calculated ionization potentials of Al2Cl6 agree with experiment better than those from an ab initio STO-2G calculation. The effect of the sphere sizes on the results has also been studied.