Temporary anion states of p-benzoquinone: shape and core-excited resonances.

Abstract

The studies of shape and core-excited resonances are essential in the bonding and electronic processes of quinones. So far, the experimental results of temporary anion states for p-benzoquinone cannot be fully ascertained computationally. In this paper, both resonances of p-benzoquinone are investigated via the stabilization method (SM). For shape resonances, the stabilized Koopmans theorem is adopted in the framework of long range corrected density functional theory (LC-DFT). As for core-excited resonances, the SM coupled with long range corrected time-dependent density functional theory (LC-TDDFT) is employed. The resonance energies and lifetimes are then estimated via an analytic continuation procedure in conjunction with the stabilization plots. Using this novel combination, previous experimental results of temporary anion states can be successfully identified. It is believed that this novel approach can be an accurate and efficient methodology in the study of temporary anion states of quinones.