Complete π-Electron Treatment of the Butadiene Molecule and Ion
- 1 February 1957
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 26 (2) , 376-379
- https://doi.org/10.1063/1.1743301
Abstract
The complete VB treatments of the π‐electron energy levels of the butadiene molecule and ion are presented. The results for the molecule are in agreement with those of a SCF–CI calculation. It is found that the energy of the single structure, H2C=CH–CH=CH2, is very close to the result of the complete calculation. An expression for the ionization potential of the molecule is obtained.Keywords
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