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CASSCF studies and Hartree-Fock geometry optimizations, along with vibrational analyses reveal no new geometrical information for various rotamers of the hexatriene radical cation in this paper. CASSCF studies are also used to calculate excitation energies that are compared to previous experimental values. 19 refs., 2 figs., 4 tabs.

A CASSCF study of various rotamers of the hexatriene radical cation