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- W2055273408 abstract "Ab initio SCF MO calculations carried out for the ground electronic states of cis‐ and trans‐butadiene show the trans configuration to be more stable by approximately 5 kcal, total energy − 154.7103 hartrees. The set of SCF MO's resulting from these calculations is subsequently employed as a basis for a series of configuration–interaction (CI) treatments investigating the electronic spectrum of butadiene. Results of CI treatments which consider only π → π* single excitation configurations bear a definite resemblance to previous semiempirical studies and give rise to the excited state ordering 3Bu, 3Ag, 1Bu, and1Ag, in agreement with the current experimental assignment although the singlets are calculated relatively high in energy. Extension of the CI treatment to include multiple excitation configurations and σ → π* excitation decidely alters the spectrum by lowering the 1Ag to 2.5 eV below the 1Bu, and also by introducing 3Buand3Au states lower than the 1Bu: a σ → π*1Au state is also calculated to lie close to the 1Bu. The relevance of these ab initio results to basic assumptions of the semiempirical model and to the current experimental interpretation of the butadiene spectrum is discussed." @default.
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- W2055273408 date "1968-12-15" @default.
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- W2055273408 title "<i>Ab Initio</i> SCF MO and CI Studies of the Electronic States of Butadiene" @default.
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- W2055273408 doi "https://doi.org/10.1063/1.1670062" @default.
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