@article{pittir16210,
          volume = {104},
          number = {39},
           month = {October},
          author = {F Vila and P Borowski and KD Jordan},
           title = {Theoretical study of the low-lying electronically excited states of diacetylene},
         journal = {Journal of Physical Chemistry A},
           pages = {9009 -- 9016},
            year = {2000},
             url = {http://d-scholarship-dev.library.pitt.edu/16210/},
        abstract = {The complete-active-space SCF and CASMP2 methods are used to characterize the low-lying excited singlet and triplet states of diacetylene. With the exception of the 1 1{\ensuremath{\Delta}}u state, all excited states considered are found to have geometrical structures distorted away from linear. Three of the triplet states are predicted to have non-planar C2-symmetry structures. The other states are predicted to be planar, existing as both cis (C2v) and trans (C2h) isomeric forms. Vibrational frequencies are calculated for the low-lying electronically excited states, and vertical and adiabatic excitation energies are reported. {\copyright} 2000 American Chemical Society.}
}