S.C.F. calculations for Li2S |
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| Authors: | JC Dobson A Hinchliffe |
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| Institution: | Chemistry Department , University of Manchester Institute of Science and Technology , Manchester, M60 1QD |
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| Abstract: | We discuss the electronic structure of Li2S. In particular it is shown that the changes in ionicity predicted by population analysis on making such systematic changes as varying the apex angle are much greater than one would expect from a consideration of observables like quadrupole moment. The polarization of atomic densities needs to be carefully considered. Density difference maps are presented and discussed. |
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