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
Singlet-triplet gaps in ethynyl-substituted cyclo-butadiene
Electronic structure and spectroscopy of alpha-methylbenzyl radical
Charge-transfer states in OH-water clusters
Ground state charge-transfer in benzene-Li complex
Photochemistry of isoprene-derived 4,1-carbonyl nitrate