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 1Δu 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.
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