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- W1968049404 abstract "Abstract Ab initio SCF molecular orbital calculations were conducted at the STO-3G level for an extensive domain of the potential energy surface for the ethylene—hydronium ion complex. The minimal energy species has a relative stability of 20 kcal mol −1 , and is held together by a hydrogen that is directed perpendicularly to the center of the double bond. This bonding hydrogen is attached to the oxygen at a distance of 0.07 A longer than that in the water molecule, with an oxygen—ethylene distance of 2.7 A. There is a single well in the proton-transfer potential energy curve, the energy rising monotonically as the proton is shifted from oxygen to ethylene. When the ethylene—oxygen distance is extended to 3.1 A, a double well develops. Perturbations of the equilibrium geometry give evidence of a transient species with a “bifurcated hydrogen bond” of 7 kcal mol −1 . Geometries and charge distributions are reported, and the results compared with the corresponding ethylenewater complexes." @default.
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- W1968049404 date "1985-03-01" @default.
- W1968049404 modified "2023-09-24" @default.
- W1968049404 title "Proton transfer in the ethylene—hydronium ion complex" @default.
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- W1968049404 doi "https://doi.org/10.1016/0166-1280(85)80046-4" @default.
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