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- W2014445979 abstract "The geometry of acryloyl fluoride was optimized completely at the RHF/6-31G* level of theory at 10 points on the theoretical potential energy curve for internal rotation. The energies obtained were used to determine a six term cosine expansion of the torsional potential energy function. This function was then refined using the experimental torsional transition frequencies in the s-trans and s-cis wells in conjunction with the geometrical parameters optimized at the RHF/6-31G* level. The effective potential function obtained is compared with previous results. The necessity of accounting for relaxation of the geometry upon internal rotation is stressed. © 1992 by John Wiley & Sons, Inc." @default.
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- W2014445979 date "1992-07-01" @default.
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- W2014445979 title "Effective internal rotation potential energy function of acryloyl fluoride, CH2 CH CF O" @default.
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- W2014445979 doi "https://doi.org/10.1002/jcc.540130606" @default.
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