Nature of the Two‐Electron Chemical Bond. VII. Multicenter Bonds and H3+

The nature of the chemical bonding in H3+ has been studied by means of a natural spin–orbital analysis of a previously calculated wavefunction. H3+ is shown to resemble closely its united‐atom analog, Li+, and the Hartree–Fock energy of H3+ is estimated to be −1.301 hartrees. Also, electron‐density plots are presented in order to clarify the physical picture of the bonding in H3+, and suggestions are made as to how further calculations might proceed most efficiently.

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