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Overlap Population as a Measure of Bond


In this section we investigate whether the overlap population provides a measure of the modulus of the bond between two atoms. As the overlap population is a measure of the shared electronic density between two atoms, we would intuitively expect a correlation between these quantities. However, it is unclear whether the dependence would be on the magnitude of the overlap population or on its average value over the length of the bond.

For the purposes of this investigation, we will use a straightforward harmonic model of the interatomic bond. The values of the bond modulus, k, and overlap have been calculated for a variety of bulk crystals and simple molecules. These data will be used to investigate the applicability of a simple model for the relationship between k, the overlap population tex2html_wrap_inline2860 and the equilibrium bond length tex2html_wrap_inline2591 , of the form


where tex2html_wrap_inline2653 and tex2html_wrap_inline2866 are parameters to be determined.

Matthew Segall
Wed Sep 24 12:24:18 BST 1997