Dissociation of Diatomic Molecules from the Viewpoint of the Integral Hellmann–Feynman Formula: H2, LiH, and Li2

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Abstract
The integral Hellmann–Feynman formula is used to compute the dissociation energies of H2, LiH, and Li2. The derivation of the transition densities and the method of taking the limit of the transition densities as one of the nuclei is removed to infinity, is discussed. The expression for the dissociation energy of LiH is examined in detail. While the results (except for H2) are inaccurate, it is argued that the essential characteristics of the transition density are correctly determined and that the method provides a basis for the physical interpretation of the factors which contribute to the dissociation energy.