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- W1988865936 abstract "It is shown that a characteristic feature of π-bonding is an accumulation of electron density around the σ-plane. Consequently, if the molecular density is optimally simulated by the superposition of densities of independent atoms, then a very low occupancy is found for the pπ-AO in the case of an atom that is σ- as well as π-bonded. This is in contrast to the pπ-Mulliken population of the molecular wavefunction. The reasons for this seeming paradox are σ-AO contraction upon bond formation, quantum mechanical interference and orbital polarization, all of which increase the density in the region near the σ-plane." @default.
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- W1988865936 date "1997-01-01" @default.
- W1988865936 modified "2023-09-27" @default.
- W1988865936 title "Electron densities and pπ-AO occupancies in π-bonded systems" @default.
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- W1988865936 doi "https://doi.org/10.1016/s0166-1280(96)04731-8" @default.
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