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- W2030660411 abstract "Ab initio restricted Hartree—Fock (RHF) calculations which incorporate electron correlation via M∅ller—Plesset theory are presented for the isoelectronic species benzene and benzenium, (C6H7)+. Significant geometrical differences are found between this study and the results of previous studies at the RHF level. The proton affinity of benzene is predicted to be 184.6 kcal mol−1, in excellent agreement with experiment. A limited potential surface study predicts protonation at a single carbon atom site. Various one-electron properties are reported for the predicted equilibrium structures." @default.
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- W2030660411 date "1993-09-01" @default.
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- W2030660411 title "The effect of electron correlation on the structure and properties of the benzenium ion" @default.
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- W2030660411 doi "https://doi.org/10.1016/0009-2614(93)87098-n" @default.
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