Quantum

Quantum chemistry is performed in the research group of

The research is concentrated within two areas;
(1) catalysis, and (2) high-resolution photoelectron spectroscopy

1. Quantum chemical modeling of homogeneous and heterogeneous catalytic reactions
This line of activity started out with a detailed study of oxidative coupling of methane over an solid oxide catalyst, in which we were able to show how the rate-determining step could be faciliated through surface defects or the use of dopant atoms. Later, our attention switched to another process based on natural resources from the North Sea - polymerization of ethylene. At present we are examining the potentials of chromium as a catalyst for polymerizing olefins. Put simply, we would like to know which molecular surrounding would make chromium polymerize olefins the most efficiently. Most of the work has been directed towards an examination of homogeneous Cr complexes which show activity towards polymerization. At present, the scope is extended to include also the heterogeneous aspects of chromium as a polymerization catalyst.

2. Theoretical models of fine structure in core-electron spectroscopy
Photoelectron spectroscopy has a long history in Bergen, and recent advances in instrumentation have revealed a new layer of information in the fine structure of XPS spectra. The theoretical chemistry group contributes to the development of theoretical models to explain and extract this information, in a close collaboration with the ESCA group.

Methods and means
Our studies are conducted by means of computer simulations, aiming at solving the electronic Schrødinger equation approximately for molecular models of relevance to the problem at hand. The choice of methods is determined by the problems; the whole range from top-level ab initio correlated methods, through density functional theory and including semi-empirical methods is invoked. The calculations are carried out on computers financed by the Norwegian Research Council (Programme for Supercomputing).