Electronic structure of open-shell and diradical species

We continue unraveling the mysteries of species with unusual electronic structure such as radicals and diradicals. In these projects, we employ state-of-the-art electronic structure methods of the equation-of-motion coupled cluster (EOM-CC) family, such as Spin-Flip (SF) and ionized potential (IP) methods.

Formation of bound charge-transfer state in ammonia-oxygen complex