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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Christoffersen et al. (1968) studied this question.
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