Abstract
The MNDO energy is partitioned into monatomic and diatomic contributions. A term E R, the resonance integral contribution, is separated out from the diatomic contribution E AB. A nonclassical term, E NC, as the sum of E R and the exchange integral contribution E K, as also separated out. Fairly good correlations of E AB, E R, and E NC with bond length show that they can serve as a measure of bonding. E R gives the best correlation, and E AB the worst, showing that E R is the best measure of covalent bonding, and E NC the second. E AB seems to be an overall measure of bond strength, but this is not true. The reason is that the monatomic contributions to energy also take a share in bond strength. Bond energies are also correlated with these energy contributions. The correlations are not very good, because bond energy is defined by some arbitrary postulates and does not serve as a rational measure of bond strength.
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