Mulliken magic formula

One of the early efforts to evaluate quantitatively the bond dissociation energy of particular bonds in a compound was the work initiated by Mulliken (-3) in his so-called Magic Formula. Although this formula contains five terms, the two most important for the evaluation of a bond dissociation energy, Dq (uncorrected for zero-point vibrational energy), between two atoms i and j, are the covalent bond energy, Xjj, and the ionic resonance energy, IRE. The evaluation of Ay takes the form ... 

Theoretical calculation of the bond energy is the task of quantum chemistry. So far, satisfactory quantitative solutions have been achieved only for lighter elements. Nevertheless, in principle the problem has been treated more than half a century ago by Mulliken [200] who generalized the results of the molecular-orbital and valence-bonds methods and derived his magic formula . 

For a comparison of Eb in compounds of N, O, and F, see [36]. For a calculation from covalent and ionic contributions, see [37]. AHat was derived from a Mulliken population analysis using Hiickel theory [38] and from the Mulliken [23] magic formula [24]. 

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