Abstract
A semiempirical DODS treatment for the calculation of spin densities is applied to stimulate experimental trends and corroborate existing experimental values (including negative spin densities) in the aquo complexes of the first transition metal ion series. Wavefunctions for β electrons are calculated by a refined version of the SCCC method and then the secular problem is perturbed to yield α wave-functions. The spin density distribution in the complex is found to be linearly dependent on the number of unpaired t 2 g electrons (the slope differs for the doubly and triply charged complexes). This conclusion is arrived at by the DODS results and confirmed by the experimental.
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