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- W2061478602 abstract "Abstract A recent ab initio molecular orbital calculation on butadiene has been interpreted by Skaarup, Boggs and Skancke as indicating that the shortness of the central C-C bond is due primarily to hybridization. Resonance was considered to make a minor contribution and nonbonded interactions were judged to be unimportant. Unfortunately, this analysis failed to take into account the crucial role of geminal nonbonded interactions, and the calculations were, accordingly, not designed to discriminate between the hybridization and nonbonded models. A more direct investigation of intramolecular nonbonded interactions based on ab initio computations has been earned out on other systems, however, providing evidence that the effects of nonbonded contributions are substantial." @default.
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- W2061478602 date "1978-01-01" @default.
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- W2061478602 title "On the contributions of resonance, hybridization and nonbonded interactions to the structure of butadiene" @default.
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- W2061478602 doi "https://doi.org/10.1016/0040-4020(78)88008-9" @default.
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