On the method of atoms in molecules

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Abstract

The method of atoms in molecules is investigated in detail for the case of covalent-ionic resonance in the ground state of the hydrogen molecule. It is shown that the method is reliable if, and only if, different orbitals are used to approximate atomic and ionic states of the same molecule.

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Hurley, A. C. (1955). On the method of atoms in molecules. Proceedings of the Physical Society. Section A, 68(3), 149–155. https://doi.org/10.1088/0370-1298/68/3/303

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