Tom Ziegler
A Combined Static and Dynamic Density Functional Theory Approach to Elementary Reaction Steps in Homogeneous Catalysis.

Peter.Margl, Tom.K.Woo, Rochus Schmid and Tom.Ziegler.

Department of Chemistry University of Calgary, Calgary,Alberta,Canada T2N 1N4.

We describe an approach in which first principle molecular dynamics calculations based on density functional theory (DFT) are used to locate reaction pathways and estimate free energies of activation whereas static DFT calculations were used to obtain stationary points and relative energies as well as reaction paths by the intrinsic reaction coordinate method. The approach has been applied to
(a): a comparison between rhodium and iridium based catalysts in Monsanto's acetic acid process
(b) copolymerization of polar and non-polar monomers by palladium based catalysts as well as
(c): carbonylation of methane by a rhodium catalyst.