F. Deproft et P. Geerlings, CONTRIBUTION OF THE SHAPE FACTOR SIGMA(R) TO ATOMIC AND MOLECULAR ELECTRONEGATIVITIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(29), 1997, pp. 5344-5346
The contribution of the shape factor sigma(r) to the electronegativity
is established. This shape factor, measuring the shape of the electro
n density rho(r), is defined as sigma(r) = rho(r)/N and integrates to
unity: integral sigma(r) dr = 1. A new response function is thereby in
troduced, giving the change of the energy of an atomic or molecular sy
stem with respect to the shape factor sigma(r). Finally, a physical in
terpretation is given for this response function.