Ab initio quantum chemical calculations on molecular radicals and electronic structure and stability of transition metal containing molecules

The projects are of importance for the basic understanding of catalytic processes. The molecules investigated contain chemical bonds that are typically broken or formed during catalytic reactions. The electronic structures and the nature of the chemical bonds in selected molecular radicals are elucidated by carrying out advanced quantum chemical calculations. The systems investigated during the passed year include RhN, MoC, MoN as well as cardbides of Fe, Co and Ni. The work is carried out in collaboration with professor K. A. Gingerich, Texas A&M University, College Station, Texas, USA.
The work is supported by the Danish Natural Science Research Council by grants of computational resources (bonusenheder) on the main frame computers CRAY 92A in Lyngby and SGI-PC/16 in Århus. The work is also supported by Texas A&M University. In addition, the work is supported by NATO through a Collaborative Research Grant.