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- W2075208989 abstract "When the molecular wavefunction is described in part by molecular-orbital theory, new terms (Coulomb self-repulsion integrals) enter the valence-state energy over and above the classic valence-bond valence state of Van Vleck. Atomic orbitals for π-electron theory are obtained by minimizing the energy of carbon in a valence state appropriate for alternant-hydrocarbon ground states. The 2pπ orbital so obtained with a non-integral-n ``double'' basis, with a simple valence-bond σ wavefunction and a simple molecular-orbital π wavefunction, gives a one-center Coulomb repulsion integral 〈2pπ 2pπ | 1/r12 | 2pπ2pπ〉=12.38 eV, compared to the semiempirical value of ∼11 eV." @default.
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- W2075208989 date "1967-08-15" @default.
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- W2075208989 title "Valence States of Carbon in π-Electron Systems. I. Alternant-Hydrocarbon Ground States" @default.
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