Empirical chemical pseudopotential theory of molecular and metallic bonding

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Abstract
A unified analysis of molecular and metallic bonding is presented, with chemical pseudopotential theory providing a fundamental context. Unperturbed atomic orbitals are used as the local orbital basis in the determination of the secular equation matrix elements. The two-center approximation gives an expression for the binding energy in terms of bond densities and pair interactions, the latter of which, for a given atomic species, depend only on the pair separation and not on the overall chemical environment. The repulsive and attractive pair interactions are parametrized as simple exponentials and all but nearest-neighbor interactions are ignored. More distant interactions