The theoretical description of the (ππ*) excited states of ethylene
Thom H. Dunning Jr., William J. Hunt, William A. Goddard III
1969Chem. Phys. Lett., 4(3), 147-150123cited
Abstract
It is shown that the excited singlet (ππ*) state (V) of planar ethylene in both the Hartree-Fock and π-electron configuration interaction descriptions is quite diffuse. The extent of the π*-orbital in the π-direction as measured by 〈z2〉 is 42 a2o in the V state as compared to 2.7 a2o in the corresponding triplet state (T). In addition, we find that the Hartree-Fock vertical excitation energy for the V state is 7.42 eV as compared to the experimental value of 7.6 eV.
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Jr., T. H. D., Hunt, W. J., & III, W. A. G. (1969). The theoretical description of the (ππ*) excited states of ethylene. *Chem. Phys. Lett.*, *4*(3), 147-150. https://doi.org/10.1016/0009-2614(69)80081-3