Abstract
Hardness of a molecule has been formulated as an average of a set of terms representing various types of reactivity. Hardness parameters for molecules and bonded atoms have been calculated by the ab initio Hartree-Fock self-consistent field (HF SCF) method. An analysis has been presented of the correlation between the relative magnitude of contributions to the total hardness and experimentally observed acidic or basic reactivity of molecules. © 1997 John Wiley & Sons, Inc.
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