Theoretical studies on the low-lying electronic states of the diazomethyl (HCNN) radical and its ions

Multiconfiguration second‐order perturbation theory approach to strong electron correlation in chemistry and photochemistry

“…Many of the theoretical determinations of spectroscopic parameters in the past and present literature can be considered as the starting points toward photoreactivity modeling, which is reviewed in the next section. Examples of isolated characterizations of the electronic structure of excited states and determinations of absorption–emission energies and oscillator strengths can be found, for instance, in the work of Gonzalez's group and Zhang and coworkers on peroxo‐containing compounds46,47 and small inorganic systems,48,49 respectively.…”