Extensive ab initio study of the electronic states of CP radical including spin–orbit coupling

Unusual Quartet‐Doublet Phosphorescence from the Phosphaethynyl Radical, CP

“…Although they were never observed experimentally, high-spin electronic states of CP have been the subject of a number of computational studies. [8][9][10][11][12] In particular, Qin et al [11] as well as Zhang and Zhu [12] predicted the shapes of several potential energy curves, including those for the first and second quartet states of 4 Σ + and 4 Δ symmetries.…”