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Nuclear quadrupole interaction and chemical bonding. MSXα cluster calculation for Cu2O

1985; Elsevier BV; Volume: 46; Issue: 6 Linguagem: Inglês

10.1016/0022-3697(85)90164-7

1879-2553

Siegfried Nagel,

Advanced Chemical Physics Studies

The influence of chemical bonding on the 16Cu and 63Cu quadrupole coupling constants in Cu2O was studied by means of a cluster calculation based on the multiple scattering Xα, method One-electron wave functions are given in a form which resembles that of usual basis set methods An analysis of the atomic orbital decomposition shows good correspondence between cluster and band structure calculations. For a comparison with X-ray diffraction data, the wave functions were used to compute atomic form factors, structure factors and charge density maps. Satisfactory agreement with experimental data was found for the quadrupole coupling constant and the theoretical structure factors The results indicate an unusual type of bonding in Cu2O with the absence of strong covalent bonds on the one hand and significant deviations from a simple ionic picture on the other.