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- W1965808237 abstract "The internal rotation about the central bond of 1,3-butadiene is investigated through ab initio calculations in a minimal basis of contracted gaussian-type functions. The SCF results are analyzed in terms of electrostatic, repulsive overlap, polarization and delocalization effects. The electron correlation effects, introduced by a perturbative treatment, appear to alter the potential mainly in the region of the second stable conformer." @default.
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- W1965808237 date "1972-03-01" @default.
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- W1965808237 title "On the internal rotation in 1,3-butadiene" @default.
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- W1965808237 doi "https://doi.org/10.1016/0009-2614(72)85053-x" @default.
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