The Journal of Physical Chemistry

Molecular structures, electronic properties and energetics of fluorinated allenes and isomeric acetylenes

DA Dixon, BE Smart

文献索引：Dixon, David A.; Smart, Bruce E. Journal of Physical Chemistry, 1989 , vol. 93, # 23 p. 7772 - 7780

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被引用次数: 36

摘要

The geometries, energies, and various electronic properties of the allenes CH2= C= CH2, CH,= C= CHF, CHF= C= CHF, CH2= C= CF2, CHF= C= CF2, CF2= C= CF2 and the acetylenes CH3C= CH, CH3CrCF, CF3C= CH, and CF3C= CF have been calculated at the SCF level with a double-{basis set augmented by polarization functions on carbon. Final energies and properties were calculated with a fully polarized double-{basis set. Final ...