Ground and excited states of singlet, cation doublet, and anion doublet states of 0-benzoquinone: A theoretical study

The singlet excited states and doublet ionized/electron-attached states of o-benzoquinone (o-BQ) are analyzed by using the symmetry adapted cluster (SAC)/SAC-configuration interaction (SAC-CI) method. The SAC-CI theoretical spectra have showed that it is essential to take electron correlation into account when describing the singlet and doublet excited states of o-BQ.