Ab initio quantum chemical calculations on molecular radicals

Quantum chemical calculations are being carried out to elucidate the chemical bonds in molecular radicals. The project is especially concerned with radicals containing transition metal atoms. The fundamental understanding of such radicals are of importance in connection with catalytic reactions.
The project is carried out in collaboration with Professor K.A. Gingerich, Texas A&M University, College Station, Texas, USA.
The project is supported by the Danish Natural Science Research Council.